Towards a Parameter-Free Theory for Electrochemical Phenomena at the Nanoscale (NanoEC)
Lead Research Organisation:
Imperial College London
Department Name: Chemistry
Abstract
One of the greatest scientific challenges of our time is to provide an answer to the dramatic increase in energy demand and costs. The further optimization of devices such as fuel cells, super capacitors and batteries is central to developing cleaner, cheaper, safer, sustainable energy supplies for the 21st century. New battery technologies, for instance, used with intermittent energy sources like solar and wind, could bring new portable energy solutions to the developing world.
Electrochemical (EC) reactions, which usually produce or are driven by an electric current, ultimately dictate the behaviour of most energy devices as well as novel devices for memory and logic applications, such as memristors and EC gating devices. Microscopic processes of this kind occur for instance in electrolytic cells, where water can be split into hydrogen and oxygen thanks to an electrical energy supply, or in batteries where an electrical energy is derived from chemical reactions taking place within the cell.
In electrochemistry, the gap between theoretical understanding of microscopic phenomena and the macroscopic outcomes of experiments can be wide. New theoretical and computational approaches save time and cost, validate experimental results, identify new pathways for experiments, and predict exciting new effects with huge potential technological advances.
In this fellowship I will develop and apply new computational methodologies, which hold the promise of transforming the way we model, analyse and understand crucial EC processes underlying the functioning of EC devices.
To illustrate the importance of advancing in this field and the potential impact in the real world of computer simulations we might recall that the most innovative and fuel efficient plane ever, the Boeing 787 Dreamliner, thousands of models of which were sold before it was even built, has been grounded for months because of a problem with its batteries. This engineering blunder and the related huge loss of revenues could have been prevented by the use of better tools for investigating the properties of such sophisticated batteries, testing and optimising their performance, and thus predicting their behaviour under unusual and hazardous conditions.
Whilst uch a complex task is still outside the range of present possibilities, computational research is nonetheless progressing steadily. Recently the amazing development of computational power has made possible the modelling of EC problems purely on the basis of microscopic information on the atomic structure and of our knowledge of electronic phenomena. My research follows precisely this approach.
The most beneficial result of my research will be developing the ability to model the effect of an applied potential or a current flow through an EC cell. This will enable for the first time direct atomistic simulations of devices such as EC cells for water splitting and hydrogen production, fuel cells, sensors, batteries, memristors and super-capacitors in operating conditions, e.g. under applied potential and current flow.
Understanding these phenomena allows for the design of new strategies - going beyond mere trial and error procedures - for improving current energy technology. Mobile phones batteries lasting more than a week, electric or hydrogen fueled cars are not by any means unforseeable and outlandish future outcomes of these improvements. In the shorter term, we can bear in mind that the leading Li-based technology represents a $10 billion industry with 2 billion cells produced per year. A tiny advance in this technology would deliver significant societal benefits.
Electrochemical (EC) reactions, which usually produce or are driven by an electric current, ultimately dictate the behaviour of most energy devices as well as novel devices for memory and logic applications, such as memristors and EC gating devices. Microscopic processes of this kind occur for instance in electrolytic cells, where water can be split into hydrogen and oxygen thanks to an electrical energy supply, or in batteries where an electrical energy is derived from chemical reactions taking place within the cell.
In electrochemistry, the gap between theoretical understanding of microscopic phenomena and the macroscopic outcomes of experiments can be wide. New theoretical and computational approaches save time and cost, validate experimental results, identify new pathways for experiments, and predict exciting new effects with huge potential technological advances.
In this fellowship I will develop and apply new computational methodologies, which hold the promise of transforming the way we model, analyse and understand crucial EC processes underlying the functioning of EC devices.
To illustrate the importance of advancing in this field and the potential impact in the real world of computer simulations we might recall that the most innovative and fuel efficient plane ever, the Boeing 787 Dreamliner, thousands of models of which were sold before it was even built, has been grounded for months because of a problem with its batteries. This engineering blunder and the related huge loss of revenues could have been prevented by the use of better tools for investigating the properties of such sophisticated batteries, testing and optimising their performance, and thus predicting their behaviour under unusual and hazardous conditions.
Whilst uch a complex task is still outside the range of present possibilities, computational research is nonetheless progressing steadily. Recently the amazing development of computational power has made possible the modelling of EC problems purely on the basis of microscopic information on the atomic structure and of our knowledge of electronic phenomena. My research follows precisely this approach.
The most beneficial result of my research will be developing the ability to model the effect of an applied potential or a current flow through an EC cell. This will enable for the first time direct atomistic simulations of devices such as EC cells for water splitting and hydrogen production, fuel cells, sensors, batteries, memristors and super-capacitors in operating conditions, e.g. under applied potential and current flow.
Understanding these phenomena allows for the design of new strategies - going beyond mere trial and error procedures - for improving current energy technology. Mobile phones batteries lasting more than a week, electric or hydrogen fueled cars are not by any means unforseeable and outlandish future outcomes of these improvements. In the shorter term, we can bear in mind that the leading Li-based technology represents a $10 billion industry with 2 billion cells produced per year. A tiny advance in this technology would deliver significant societal benefits.
Planned Impact
My research aims at unravelling charge and energy transfer at the nanoscale, at electrified interfaces between ionic and electronic conductors. These processes underlie energy storage and conversion - e.g through water splitting (WS) devices and batteries - are present in almost every electronic device - e.g. in memristors or electrochemical (EC) gating devices - and regulate a multitude of biological phenomena. Developing the ability to simulate these processes is key to the optimization of energy and ICT technologies and can disclose fundamental biological processes.
The multidisciplinary understanding and computational tools stemming from my fellowship iwill provide unique means for fostering synergies among different communities and sectors (academia, industry, the technology sector, and the political establishment), has the potential to win financial support from funding agencies and will facilitate technology transfer to industry.
Performing simulated experiments from first principles of EC cells under real experimental conditions and unraveling WS or intercalation in low dimensional materials can pave the way for new energy transformation models and cut time and costs for enabling and empowering e.g. novel electrode technologies. In this sense, my research can contribute a great deal to the economic prosperity of our society and to solving the societal challenges related to the energy problem. In the longer term, my research has the potential to revolutionise chemical fuel production.
My research will support the efforts at NPL to unravel environmental effects on the properties of low dimensional materials. Actually, these materials are at the heart of particularly energetic activity and strong investment in the UK triggered by the award of Nobel prize for Graphene in 2010. I have already made an impact in this area, through publications in journals such as Nature Comm. and invited talks at international conferences.
The expected basic insights into microscopic mechanisms and control of forces, charge and energy flow at the nanoscale could enable new ways to operate devices such as switching resistors or to drift atoms at desired positions, e.g. in molecular motors, potentially triggering economic impact.
Importantly, the proposed advancements will benefit many UK energy and ICT companies, which currently use computational materials science as one key characterization and optimization tool for the atomic based design of their technologies, with a view to improved international competitiveness. I see excellent opportunities for establishing new collaborations with industrial partners, expanding the scope of my research at all later stages of my fellowship. This will contribute towards attracting research and development investment from global business.
Direct beneficiary of my research will be IBM and its community, for its work on novel EC systems such Li-air batteries. Also in collaboration with IBM during my fellowship I will train multidisciplinary experts in EC sciences, able to tackle the key challenges of our industry in an area of rapidly growing interest. This is ideal for pursuing an academic career but also for non-academic professions. The dissemination of our results through scientific talks at international conferences, schools and workshops, high impact publications and review articles, accessible to researchers at universities and companies, will enhance our visibility and ease engagement with industry.
My research will benefit policy makers and funding agencies, being a primary example of how multidisciplinary research based in the UK can contribute to developing novel, more performing nanotechnologies, addressing the societal and economic challenges connected to the increase of energy demand and cost. Part of my dissemination and public engagement activities will aim at promoting basic research as a tool to improve quality of life and facilitate general societal and national progress.
The multidisciplinary understanding and computational tools stemming from my fellowship iwill provide unique means for fostering synergies among different communities and sectors (academia, industry, the technology sector, and the political establishment), has the potential to win financial support from funding agencies and will facilitate technology transfer to industry.
Performing simulated experiments from first principles of EC cells under real experimental conditions and unraveling WS or intercalation in low dimensional materials can pave the way for new energy transformation models and cut time and costs for enabling and empowering e.g. novel electrode technologies. In this sense, my research can contribute a great deal to the economic prosperity of our society and to solving the societal challenges related to the energy problem. In the longer term, my research has the potential to revolutionise chemical fuel production.
My research will support the efforts at NPL to unravel environmental effects on the properties of low dimensional materials. Actually, these materials are at the heart of particularly energetic activity and strong investment in the UK triggered by the award of Nobel prize for Graphene in 2010. I have already made an impact in this area, through publications in journals such as Nature Comm. and invited talks at international conferences.
The expected basic insights into microscopic mechanisms and control of forces, charge and energy flow at the nanoscale could enable new ways to operate devices such as switching resistors or to drift atoms at desired positions, e.g. in molecular motors, potentially triggering economic impact.
Importantly, the proposed advancements will benefit many UK energy and ICT companies, which currently use computational materials science as one key characterization and optimization tool for the atomic based design of their technologies, with a view to improved international competitiveness. I see excellent opportunities for establishing new collaborations with industrial partners, expanding the scope of my research at all later stages of my fellowship. This will contribute towards attracting research and development investment from global business.
Direct beneficiary of my research will be IBM and its community, for its work on novel EC systems such Li-air batteries. Also in collaboration with IBM during my fellowship I will train multidisciplinary experts in EC sciences, able to tackle the key challenges of our industry in an area of rapidly growing interest. This is ideal for pursuing an academic career but also for non-academic professions. The dissemination of our results through scientific talks at international conferences, schools and workshops, high impact publications and review articles, accessible to researchers at universities and companies, will enhance our visibility and ease engagement with industry.
My research will benefit policy makers and funding agencies, being a primary example of how multidisciplinary research based in the UK can contribute to developing novel, more performing nanotechnologies, addressing the societal and economic challenges connected to the increase of energy demand and cost. Part of my dissemination and public engagement activities will aim at promoting basic research as a tool to improve quality of life and facilitate general societal and national progress.
Organisations
- Imperial College London (Fellow, Lead Research Organisation)
- University College London (Collaboration)
- UNIVERSITY OF LINCOLN (Collaboration)
- Ruhr University Bochum (Collaboration)
- Thomas Young Centre (Collaboration)
- Qatar Environment and Energy Research Institute (Collaboration)
- IMPERIAL COLLEGE LONDON (Collaboration)
- Frauenklinik der Technischen Universität München (Collaboration)
- KING'S COLLEGE LONDON (Collaboration)
- National Physical Laboratory (Project Partner)
- University of Edinburgh (Project Partner)
- IBM (United States) (Project Partner)
Publications
Darby M
(2022)
The role of water at electrified metal-water interfaces unravelled from first principles
in Current Opinion in Electrochemistry
De Tomas C
(2023)
Doping carbon electrodes with sulfur achieves reversible sodium ion storage
in Journal of Physics: Energy
Keal T
(2022)
Materials and Molecular Modeling at the Exascale
in Computing in Science & Engineering
Khatib R
(2021)
The nanoscale structure of the Pt-water double layer under bias revealed
in Electrochimica Acta
Khatib Remi
(2019)
The nanoscale structure of the Pt-water double layer under bias revealed
in arXiv e-prints
Li M
(2022)
The influence of surface Fe on the corrosion of Mg
in Journal of Physics and Chemistry of Solids
Nerl H
(2019)
Self-Assembly of Atomically Thin Chiral Copper Heterostructures Templated by Black Phosphorus
in Advanced Functional Materials
Description | I revealed the atomic structure of the Pt-water double layer in realistic charged solution conditions, and unraveled for the first time its response to an applied potential and the importance of water in determining the capacitive response of an electrified interface. To achieve this, I have developed a general ab-initio methodology, the ion unbalance methodology, to model charged electrodes, which enables the direct observation of the atomic structure of the double layer. My team studied studied H coverage vs. potential in metal water interfaces, finding that this affects hydrofiicity of the surface and allows to explain the bell shape trend in differential capacitance. We also studied H adsorption on high indexed Pt surfaces and developed a model for the Pt-water interface including low coordination sites finding that the edge is more positively charged than the basal plane, becoming an important site for H evolution; My team also developed a new in silico model for hard carbon anodes for Na-ion batteries, finding that doping with S enhances intercalation properties in this material. This is crucial for the development of these batteries. Finally we also developed a model for metal-electrolyte-gas phase interface in electrochemical metallisation memories to study in silico fundamental processes underlying resistive switching with an impact on atom based optimisation of Memories and neuromorphic systems. We also started e developing a theoretical model to understand the molecular mechanisms underlying aluminum corrosion and its competition with the reoxidation process. We have generated a phase diagram for the coverage of the aluminum surface with different ionic species, which enabled us to determine the surface configuration at the corrosion potential. This approach offers a comprehensive overview of the evolution of the surface configuration as the potential becomes increasingly negative. Furthermore, we tested the hypothesis that adsorbed hydroxyl plays a crucial role in aluminum oxidation, and in its absence, the oxide layer grows amorphously. Undertaking this task involved the use of exascale resources and carrying out simulations of unprecedented size and complexity. On the methodologiceal side we developed models of increasing sophistication to control the potential in a simulation. we implemented the Hairy probes approach which is an efficient way to provide open boundary conditions wrt the electrons to a system in the limit of low coupling with the electron reservoir. We also implemented current induced forces by interfacing NEGF as implemented in smeagol with CP2K code. |
Exploitation Route | Due to the importance of the substrate environment in determining its reactivity, the achieved fundamental advance in the understanding of the nanoscale structure of the Pt-water double layer will pave the way for developing new, more realistic energy transformation models for the highly technologically relevant processes occurring at this interface. For this reason it can contribute to enhance the economic competitiveness of the United Kingdom in the energy sector. In addition, developing a new methodology to model charged electrodes in a realistic way, this work is significant from a methodological perspective, and thus contributes to the progress of different disciplines (physics, chemistry, surface science and catalysis). Developing a deep understanding of molecular-level electrocatalytic mechanisms involved in water splitting to improve water electrolysis or corrosion will serve as the basis for designing better materials for energy generation and conversion. |
Sectors | Energy |
Description | Postgraduate course in Advanced Methods in Electrochemistry |
Geographic Reach | Local/Municipal/Regional |
Policy Influence Type | Influenced training of practitioners or researchers |
Impact | Aims of the course Raise awareness of best practices in different fields of electrochemistry; cover common pitfalls and how to avoid them Ensure students understand basic terminology and concepts in electrochemistry. Teach up-to-date / 'cutting edge' concepts and techniques, going beyond information provided in textbooks. Facilitate collaboration within the electrochemistry community at Imperial College, raising awareness of different techniques and knowhow available within different departments and research groups Inspire students with relevant case studies |
URL | https://www.imperial.ac.uk/electrochemistry/learning-resources/ |
Description | cp2k-uk training |
Geographic Reach | National |
Policy Influence Type | Influenced training of practitioners or researchers |
Impact | (i) Organised Symposium: CP2K UK Users and Developers' Symposium, Imperial College London https://www.ccp5.ac.uk/cp2kmeet2019 and (ii) 4-6 December 2019 Training: DL_POLY/DL_FIELD/DL_MESO and Chemshell training at Imperial, White City campus In the CP2K UK symposium we illustrated the potential of CP2K and its latest developments, lowered the barrier to use/develop the code, and discuss possible ways to grow the CP2K community in the UK. The DL_POLY/DL_FIELD/DL_MESO and Chemshell training |
Description | CP2K For Emerging Architectures And Machine Learning |
Amount | £525,899 (GBP) |
Funding ID | EP/W030489/1 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 11/2022 |
End | 10/2025 |
Description | Electrochemical water splitting at the Pt/electrolyte double layer from ab initio molecular dynamics PRACE21- Proposal 2020225454 |
Amount | € 300,000 (EUR) |
Funding ID | 2020225454 |
Organisation | Partnership for Advanced Computing in Europe (PRACE) |
Sector | Academic/University |
Country | Belgium |
Start | 11/2020 |
End | 11/2021 |
Description | ICASE studentship |
Amount | £30,000 (GBP) |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 10/2022 |
End | 10/2025 |
Description | Imperial Network of Excellence |
Amount | £3,000 (GBP) |
Funding ID | MMRE.G48144 |
Organisation | Imperial College London |
Sector | Academic/University |
Country | United Kingdom |
Start | 01/2020 |
End | 01/2025 |
Description | NPRP12-C Co-PI in grant funded by Qater research foundation. One shared postdoc |
Amount | $5,000,000 (USD) |
Funding ID | NPRP12C-0821-190017 |
Organisation | Qatar Foundation |
Sector | Charity/Non Profit |
Country | Qatar |
Start | 10/2020 |
End | 10/2025 |
Title | workflow tools |
Description | Development of tools for the automatic parametrization of the DFT simulations and the correct error evaluation. These tools have now been published on a wikipage The page is mantained by Ms. Margherita Buraschi, a postdoc in my group. These tools go in the direction of high throughput research for the speed up of innovation in electrochemistry. Available Tutorials: - Optimizing parameters for metallic surfaces (Margherita) - Surface analysis (Songyuan) - Dimers in gas phase (Frederik) - Calculation of radial average (Kalman) - Adsorption of molecule on surfaces (Paolo) - Simulation of Memristors (Felix) - Simulation of Hard Carbons (Luke) - Trends in catalytic Activity |
Type Of Material | Improvements to research infrastructure |
Year Produced | 2020 |
Provided To Others? | Yes |
Impact | Nowadays, research is limited by the time the user takes to prepare input files, write pre and post processing programs and so on. Many of these tasks are often repetitive. enabling throughput research is to minimize the user time devoted to simulation preparation to deliver all the required information about as many materials as possible. |
URL | https://wiki.ch.ic.ac.uk/wiki/index.php?title=NanoElectroChemistryGroup |
Title | Implementation of hairy probe technique |
Description | Code development to implement hairy probe technique to model non-equilibrium electron open boundary electrochemical systems. Main developer Ms. Margherita Buraschi in my team; the implementation of the methodology is now almost complete. |
Type Of Material | Computer model/algorithm |
Year Produced | 2021 |
Provided To Others? | Yes |
Impact | This development can pave the way to next generation simulations of electrochemical environment, with control over electrode potential. It is available on Git |
URL | https://github.com/ImperialCollegeLondon/cp2k-smeagol.git |
Title | Wiki Tutorials |
Description | Development of a set of tools and workflow for running computer simulations: These tools have now been published on a wikipage https://wiki.ch.ic.ac.uk/wiki/index.php?title=Nano_Electrochemistry_Group The page is mantained by Ms. Margherita Buraschi, a phD student in my group. These tools go in the direction of high throughput research for the speed up of innovation in electrochemistry. Available Tutorials: - automatic parametrization of the DFT simulations; Optimizing parameters for metallic surfaces (Margherita) - Surface analysis (Songyuan) - Dimers in gas phase (Frederik) - Calculation of radial average (Kalman) - Adsorption of molecule on surfaces (Paolo) - Simulation of Memristors (Felix) - Simulation of Hard Carbons (Luke) - Use of Lammps + plumed - Trends in catalytic Activity (Clotilde) |
Type Of Material | Data analysis technique |
Year Produced | 2020 |
Provided To Others? | Yes |
Impact | Nowadays, research is limited by the time the user takes to prepare input files, write pre and post processing programs and so on. Many of these tasks are often repetitive. enabling throughput research is to minimize the user time devoted to simulation preparation to deliver all the required information about as many materials as possible. https://wiki.ch.ic.ac.uk/wiki/index.php?title=Nano_Electrochemistry_Group |
URL | https://wiki.ch.ic.ac.uk/wiki/index.php?title=NanoElectroChemistryGroup |
Description | Anthony |
Organisation | Imperial College London |
Country | United Kingdom |
Sector | Academic/University |
PI Contribution | Theoretical model of electrocatalysts for H production |
Collaborator Contribution | Experimental characterisation of electrocatalysts for H production |
Impact | Shared supervision of Yike Li, MRes student |
Start Year | 2021 |
Description | Electrochemical Network |
Organisation | Imperial College London |
Country | United Kingdom |
Sector | Academic/University |
PI Contribution | I am one of the three co-leaders of the Electrochemistry Imperial Networks of Excellence; I am one of the course leaders of the developed course for Postgraduate Students on 'Advanced Methods in Electrochemistry'. The course isconducted on MS Teams. Contributed coordinate research on Electrochemistry across college Organised seminar series which attracted >140 people each, with a peak of 250 people for J. Norskov. 26-11-2020 Prof. Karsten Reuter, Current Challenges in First-Principles Modelling of Electrocatalysis, sponsored by the Chemistry Department, "Synthesis & Catalysis" and the "Materials and Molecular Design" themes, and by the Electrochemistry Network of Excellence (~140 participants) 9-11-2020 - Prof. S. Meng, Advanced diagnostic tools for characterising Li metal and all solid state batteries (~140 participants) 15-07-2020 Dr. M. Roessler- Film electrochemical EPR at PEPR - a new centre for Pulse EPR at Imperial - Electrohemistry Network of Excellence 15-06-2020 - Prof. J. Norksov - Electrochemical Ammonia syntesys, Electrochemistry Network of Excellence (~250 attendees) |
Collaborator Contribution | Ideas exchange across multiple Faculties around the common multidisciplinary theme of electrochemistry , at the heart of my research. help to establish and nurture connectivity in this strategically important multidisciplinary area and to enhance my group institution's visibility in that area. Institutional recognition of my research area. |
Impact | Electrochemistry Imperial Networks of Excellence established (£3000). |
Start Year | 2020 |
Description | Fadwa |
Organisation | Qatar Environment and Energy Research Institute |
Country | Qatar |
Sector | Public |
PI Contribution | theoretical modelling of dual atom catalysts for CO2 reduction |
Collaborator Contribution | Help supervision of MRes students, Shared Postdoc Satyanarayana Bonakala funded by Qatar science foundation under NPRP12 |
Impact | Start collaborating on studying dual atom catalysts for CO2 reduction into formic acid; Cosupervision of e MRes students |
Start Year | 2021 |
Description | Horsfield |
Organisation | Imperial College London |
Department | Department of Materials |
Country | United Kingdom |
Sector | Academic/University |
PI Contribution | Collaboration on developing non-equilibrium methodologies and applications at the boundaries between molecular electronics and electrochemistry. Co-supervision of 2 phD students Ms. Margherita Buraschi - EChem nanojunctions Mr. Mengxuan Li - modelling artificial nose |
Collaborator Contribution | Share expertise on molecular electronics, electronic structure methods and electrochemistry |
Impact | Multidisciplinar collaboration. Early stage |
Start Year | 2020 |
Description | IMSE |
Organisation | Imperial College London |
Department | Institute for Molecular Science and Engineering |
Country | United Kingdom |
Sector | Public |
PI Contribution | My research on developing methods and applications to model electrochemical systems in operation. |
Collaborator Contribution | Facilitated networking with the academic and industrial communities in the United Kingdom, working on Molecular Sciences and Engineering. Offers different resources to increase the impact of my research. |
Impact | - Organised IMSE highlight seminar, Prof. Marc Koper, Leiden University. Seminar title: Electrochemistry of platinum: new views on an old problem - 7 November 2019 ISME lunchtime seminar - Invited Talk and discussion with potential industrial collaborators including Covestro and Basf - Invited talk (Clotilde Cucinotta and Mary Ryan) on May, 2nd 2019 |
Start Year | 2018 |
Description | Ismael Diez-Perez |
Organisation | King's College London |
Country | United Kingdom |
Sector | Academic/University |
PI Contribution | Theoretical study of nanojunctions in electrochemical enviroment. Effect of environment on conductance |
Collaborator Contribution | Experimental EC-STM study of nanojunctions in electrochemical enviroment. |
Impact | Planning to develop a collaborative project. |
Start Year | 2022 |
Description | MCC |
Organisation | University College London |
Department | HEC Materials Chemistry Consortium, |
Country | United Kingdom |
Sector | Public |
PI Contribution | Full membership Materials Chemistry Consortium (MCC). I contribute by conducting my EPSRC research, which complements the remit of the Materials Chemistry Consortium. I gave two presentations (one invited) of my work to other members. I am an user of the national ARCHER super-computing facilities. |
Collaborator Contribution | Access to national ARCHER, ARCHER2 Tier 1 super-computing facilities as well as YOUNG tier 2 facility. Facilitating networking with the UK academic community working on computational chemistry Allocation of computer time (|~4Mhours) on high performance computing facilities |
Impact | Performing calculations on high performance computers and generating the data which lead to the submission of one article and the publication of a second article. |
Start Year | 2018 |
Description | MMM |
Organisation | University College London |
Department | Materials and Molecular Modelling Hub |
Country | United Kingdom |
Sector | Academic/University |
PI Contribution | I have engaged with MMM, and become a case study champion for "Non-equilibrium systems: Modelling electrochemical systems in operando" http://mmmhub.ac.uk/mmm-community-case-study-meeting/ https://docs.google.com/document/d/1DECx2UMFXSFPOxKSsmGjER31lzvboezjmkCRl4yZgjc/edit#heading=h.t8uz3zsoqxxk |
Collaborator Contribution | Networking |
Impact | This led to the publication of an article and the submission of a successful EPSRC project, EP/W030489/1, CP2K For Emerging Architectures And Machine Learning - Standard proposal: Software for Research Communities |
Start Year | 2021 |
Description | Magda |
Organisation | Imperial College London |
Country | United Kingdom |
Sector | Academic/University |
PI Contribution | Using the methodologies developed during my project EP/P033555/1 by me and my postdocs Dr. Yue-yu Zhang and Dr. Matt Darby to model hard carbon anodes for applications in Na-ion batteries. In addition in October 2020 a research line started on developing dual atom catalysts for ORR and CO2RR; |
Collaborator Contribution | Experimental characterisation of Hard Carbons and dual atom catalysts for ORR and CO2RR |
Impact | MRes student Mr. Luke Chater worked on theoretical characterisation of hard carbons anodes for efficient Na-ion batteries. Developed a novel model for hard carbon anode to study the impact of curvature and defects on Na intercalation. An article is now ready for submission. The model is being improved by a second student, Mr. Yuming Sun A second research line involves Ms. Lorraine Wang and Ms. Zehui Dang who in October 2020 started working on modelling ORR and CO2RR catalised by dual atom catalysts grown on graphene substrates; In October 2021 Mr. Guanming Cheng and Peter Lee started working on Dual atom catalysts on 2D substrate. The postdoctoral fellow, Bonakala Satyanarayana , supported by QNRF - NATIONAL PRIORITIES RESEARCH PROGRAM - CLUSTER 12th Cycle (NPRP12). A third research line involves Ms. Carla de Thomas, and the collaboration led to the publication of a paper. |
Start Year | 2019 |
Description | Mentorship of Dr. Carla Thomas, MSCA winner |
Organisation | Imperial College London |
Country | United Kingdom |
Sector | Academic/University |
PI Contribution | Mentoring Dr. Carla Thomas, who recently joined my group after winning an independent MSCA fellowship. My group and I will provide advice and infrastructure for implementing the research associated to this MSCA fellowship. |
Collaborator Contribution | Collaborative research on developing advanced models for Hard Carbon materials to be used as anodes in Na ion batteries and unravel fundamental intercalation processes therein. |
Impact | Working on the first article on developing a new model for HC anode for Na-ion batteries. |
Start Year | 2021 |
Description | Nic |
Organisation | Imperial College London |
Country | United Kingdom |
Sector | Academic/University |
PI Contribution | Using the methodologies developed within my project EP/P033555/1 to model corrosion problems, electrochemical metallization memories and modelling metal-water interfaces. This work also involves one of my team members, Dr. Federico Raffone. In particular our collaboration included working on advanced Electronic structure to treat electron delocalization at metal-electrolyte interfaces (I supervise on this Mr. Songyuan Geng, MRes student) and Silver oxidation in Ag-ZnO electrochemical metallization memories (I supervise on this Mr. Felix Mildner, MRes student). The co-supervisor is prof. N. Harrison. Postdoc involved: Dr. Federico Raffone In 2020 it evolved towards modelling Fundamental processes underlying corrosion at the nanoscale (Mres. Xingyi Yan and Kehan Huang; PhD Rashid Al-Heidous, Postdoc. Dr. M. Darby - Development of an interest group on Electrochemical Interfaces at Chemistry with a seminar series invited speakers in 2021 Marcella Iannuzzi, EHZ, CH Nic Harrison, ICL, UK Paolo Restuccia, ICL, UK |
Collaborator Contribution | Expertise in methods to describe highly correlated electrons |
Impact | MRes studentship on modelling of initial stages of Mg corrosion Oct 2019 - MRes studentship on Atomistic understanding of resistance switching in nanowire based electrochemical metallization memories Oct 2019 - MRes studentship on Electronic structure of the metal-water double layer in realistic solution conditions |
Start Year | 2018 |
Description | Quantum Corrosion |
Organisation | Imperial College London |
Country | United Kingdom |
Sector | Academic/University |
PI Contribution | Contriuted with my expertise on Density Functional Theory applied to solve electrochemical problems. |
Collaborator Contribution | Contriuted with their expertise on tight banding applied to solve electrochemical problems. |
Impact | Multidisciplinary (physics, chemistry materials science) Symposium entitled "Fundamentals of the electrochemistry of the metal/electrolyte interface " on April 25th 2019 http://www3.imperial.ac.uk/newsandeventspggrp/imperialcollege/naturalsciences/chemistry/eventssummary/event_10-12-2018-10-26-45 Symposium entitled "Fundamentals of the electrochemistry of the metal/electrolyte interface II " on April 20 th 2020 http://quantumcorrosion.org/talk/2020-corrosion-meeting/ |
Start Year | 2018 |
Description | Sergey Chulkov |
Organisation | University of Lincoln |
Country | United Kingdom |
Sector | Academic/University |
PI Contribution | Implementation and debugging of current induced forces obtained by interfacing cp2k and smeagol codes. Involved PDRA: Christian Ahart since October 2022 |
Collaborator Contribution | Implementation and debugging of current induced forces obtained by interfacing cp2k and smeagol codes. |
Impact | Completed implementation of interface between smeagol and cp2k code, to implement current induced forces. |
Start Year | 2022 |
Description | Sulpizi |
Organisation | Ruhr University Bochum |
Country | Germany |
Sector | Academic/University |
PI Contribution | Theoretical modelling of Pt-water interfaces with AIMD and MD |
Collaborator Contribution | Experimental modelling of Pt-water interfaces with classical MD performed by Samuel Ntim; Computational resources via access to Computer cluster and german computational resources |
Impact | publication of a paper https://www.sciencedirect.com/science/article/abs/pii/S0013468621011658?via%3Dihub |
Start Year | 2020 |
Description | TUM |
Organisation | Frauenklinik der Technischen Universität München |
Country | Germany |
Sector | Hospitals |
PI Contribution | Delegate in Imperial Tum bilateral collaboration |
Collaborator Contribution | Share entrepreneurial attiture and links to industry |
Impact | Seed early-stage research activity in energy storage, and ideas for a circular economy. Symposium - Catalysis Science - Quo Vadis? TUM Catalysis Research Center (CRC) and Japan Science and Technology Ageny (JTS) - Invited Talk - Improving the design of electrochemical devices for theory and Modelling |
Start Year | 2019 |
Description | TYC |
Organisation | Thomas Young Centre |
Country | United Kingdom |
Sector | Learned Society |
PI Contribution | Since 2020 I am member of TYC steeering committee and Imperial TYC steering committee. I contributed to EDI within TYC@Imperial by contributing to a mentoring programme for PhD female students. Since September 2021 I became the TYC EDI representative. In virtue of my expertise in interfacial electrochemistry developed during my EPSRC project, in 2018 I become spokesperson for the TYC IG2 interest group: "Surfaces, Interfaces, Electrochemistry" The purpose of the IG2 interest group is to enhance collaborations and interactions between London-based researchers interested in Surface, Interface Science, Electrochemistry and Nanostructured Materials |
Collaborator Contribution | Facilitated networking with the UK academic community working on Computational Materials Science. Provided visibility to my project. Contributed £600 to the symposium entitled "Milestones in Molecular Simulations", which has been held at Imperial College in June 2019; Supported the organisation of several symposia 23rd December 2023 - Departmental Seminar - Prof. Michele Ceriotti 31st January 2023 - Departmental Seminar - Prof. Michael Eikerling 12-14 Dec 2022 -6th TYC Energy Materials workshop: Modelling Energy Interfaces, 14-16 December 2022 at the Wellcome Collection, London. 25th October 2022 - Departmental Seminar - Prof. Gabor Csanyi 07-07- 2022 TYC Symposium, Computational Corrosion in London - Fundamentals of the electrochemistry of the metal/electrolyte interface 2 http://quantumcorrosion.org/talk/2020-corrosion-meeting/ 2021 May 2021 TYC thematic symposium on the Physics and Chemistry of Solid/Laiquid interfaces. Speakers: Mira Todorova (MPI Dusseldorf) a, Marcella Iannuzzi (UZH) and Marialore Sulpizi (Mainz university) 25 Feb. 2021 TYC thematic Symposium on TYC Symposium on Machine Learning: application to Chemical Reactions. Speakers: Pavlo Dral, Xiamen University, Teodoro Laino, IBM Corporation and Luca Ghiringhelli, Fritz Haber Institute 26 Nov 2020 Prof. Karsten Reuter, Current Challenges in First-Principles Modelling of Electrocatalysis, sponsored by the Chemistry Department, "Synthesis & Catalysis" and the "Materials and Molecular Design" themes, and by the Electrochemistry Network of Excellence (~140 participants) 19 Nov 2020 Prof. EKU Gross, A predictive first-principles approach to non-adiabatic dynamics, TYC highlight seminar series (~180 participants) |
Impact | Multidisciplinary (Physics, Chemistry and Materials Science) Several Seminars/Conferences organised in 2019-2021 (this creates opportunities to deepen single aspects of my research under EP/P033555/1 and develop new collaborations) - Thursday 25 February 2021 - TYC Symposium Machine Learning: application to Chemical Reactions • Quantum Chemistry Assisted by Machine Learning, Pavlo Dral, Xiamen University • Learning the language of organic chemistry: developing artificial intelligence models using existing knowledge Teodoro Laino, IBM Corporation • Bridging scales with symbolic inference: the case of heterogeneous catalysis Luca Ghiringhelli, Fritz Haber Institute - 19- 11- 2020 - Prof. EKU Gross, A predictive first-principles approach to non-adiabatic dynamics, TYC highlight seminar series (~180 participants) - 20-04- 2020 TYC Symposium, Computational Corrosion in London - Fundamentals of the electrochemistry of the metal/electrolyte interface 2 http://quantumcorrosion.org/talk/2020-corrosion-meeting/ - 31 October 2019 TYC highlight Seminar, Prof. Karsten Reuter (TUM) Imperial College London. Seminar Title: Multiscale Theory of Operando Energy Conversion Systems - 11 July 2019: TYC soiree with K. Chang & F. Baletto, King's College London. Soiree title: Multiscale modelling of catalytic processes - 11 July 2019: TYC soiree with K. Chang & F. Baletto, King's College London. Soiree title: Multiscale modelling of catalytic processes - 21 June 2019: Symposium: Milestones in Molecular Simulations, plenary speaker: Prof. M. Parrinello, Chemistry Department, White City campus, Imperial College London http://www.imperial.ac.uk/milestones-in-molecular-simulations - co organised by Prof. Gervasio@UCL, and Prof. Molteni@KCL - 6 June 2019: TYC soiree with M. Nolan & M. Stamakatis, University College London. Soiree title: Multiscale modelling of catalytic processes, - 9 May 2019: Symposium: TYC soiree with W. Schmickler and A. Kornychev, Imperial College London. Soiree title: Theory and simulations of electrified interfaces. - 25 Apr 2019: Symposium: Fundamentals of the electrochemistry of the metal/electrolyte interface http://www3.imperial.ac.uk/newsandeventspggrp/imperialcollege/naturalsciences/chemistry/eventssummary/event_10-12-2018-10-26-45 co-organised with T. Paxton and A. Horsefield - 21 Mar 2019: TYC Highlight Seminar with Prof. Rod Bartley. Imperial College London, Seminar Title: The force awakens: evolution of the gold standard in quantum chemistry, coupled-cluster theory and its applications - 29 Nov 2018: TYC Highlight Seminar with Prof. Ciccotti. Imperial College London. Seminar Title: Further Perspectives for Holonomic Constraints in Molecular Dynamics |
Start Year | 2018 |
Description | Tricia |
Organisation | Imperial College London |
Country | United Kingdom |
Sector | Academic/University |
PI Contribution | Using the methodologies developed during my project EP/P033555/1 to model ionic liquid electrolytes for Li-ion batteries |
Collaborator Contribution | Expertise in ionic liquids |
Impact | MRes studentship on the modelling of Li diffusion through ionic liquids as possible electrolytes for Li-ion batteries. Report and Best presentation Prize at the Nanomaterials MRes symposium. |
Start Year | 2018 |
Description | member of ROAR - CDT in Next Generation Synthesis & Reaction Technology |
Organisation | Imperial College London |
Department | EPSRC Centres for Doctoral Training |
Country | United Kingdom |
Sector | Academic/University |
PI Contribution | Member of EPSRC Centre for Doctoral Training in Next Generation Synthesis & Reaction Technology https://www.imperial.ac.uk/next-generation-synthesis-reaction-technology |
Collaborator Contribution | From the site https://www.imperial.ac.uk/rapid-online-analysis-of-reactions/training/ "The CDT assembles a multi-disciplinary team of internationally-leading researchers at Imperial College, augmented by recent investments in state-of-the-art infrastructure, equipment and facilities (ROAR, Agilent measurement suite), to produce well-rounded individuals who can tackle challenges of synthesis in the coming decades." |
Impact | Multidisciplinary - not yet |
Start Year | 2020 |
Title | Hair Probe methodology |
Description | Implementation of Hair probe methodology within CP2K code |
Type Of Technology | New/Improved Technique/Technology |
Year Produced | 2022 |
Impact | Enable simulation at fixed potential |
Title | collective variable in plumed |
Description | Implemented advanced computational tools (new collective variable for metadynamics calculation, integrated in the development version of plumed code) to model order disorder transitions in ionic liquid via enhanced sampling |
Type Of Technology | New/Improved Technique/Technology |
Year Produced | 2020 |
Open Source License? | Yes |
Impact | Improve characterising Ionic Liquids with impact in technological applications |
URL | https://www.plumed.org/ |
Title | cp2k-smeagol |
Description | Finalisation of the development of the interface between two very popular codes Smeagol ( for electron transport) (Smeagol) and and CP2K (for DFT) (CP2K) based calculations. Final stage of development of current/bias induced forces, which will be used to perform grand canonical MD under current/bias. |
Type Of Technology | Software |
Year Produced | 2023 |
Open Source License? | Yes |
Impact | Not finished yet |
Description | Article |
Form Of Engagement Activity | A press release, press conference or response to a media enquiry/interview |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Industry/Business |
Results and Impact | Media Interview, advertised on Linkedin (more than 500 views). This interview inspired the publications of other articles (https://www.myscience.org.uk/news/2019/bringing_electricity_and_chemistry_together_with_a_1_6m_project-2019-imperial and https://akhbarelmi.ir/81933) which were also viewed many times. The many viewings and several comments on the social networks where these articles were published demonstrate an increased interest in theoretical research and a change of attitude about the utility of theoretical studies in electrochemistry. These activities also favoured my subsequent liaison with possible Industrial partners, collaborators and professional practitioners. |
Year(s) Of Engagement Activity | 2019 |
URL | https://www.imperial.ac.uk/news/189848/bringing-electricity-chemistry-together-with-16m/ |
Description | BP-ICAM hydrogen workshop |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Industry/Business |
Results and Impact | Workshop to discuss Hydrogen generation in view of developing a BP-ICAM strategic project. BP company involved |
Year(s) Of Engagement Activity | 2021 |
Description | Hydrogen Srategic project proposal |
Form Of Engagement Activity | A formal working group, expert panel or dialogue |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Industry/Business |
Results and Impact | Focused group to write the BP-ICAM strategic project on Hydrogen production, with Stephens as PI and Clotilde Cucinotta as WP leader, with 6 additional CoIs from Chemical Engineering, Chemistry and Materials. Grant to be formally awarded in Q1 2022. |
Year(s) Of Engagement Activity | 2022 |
Description | Imperial Electrochemistry Network - Industry day |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Industry/Business |
Results and Impact | This was the first industrial event held by the EC network of eccellence, in collaboration with external industry partners BP-ICAM, Ceres Power, Johnson Matthey, Metrohm, COMSOL and Nanopore. Industrial partners BP-ICAM, Johnson Matthey, Ceres and Oxford Nanopore generously provided funding for poster prizes and refreshments on the day, as well as equipment suppliers Alvatak and Metrohm and software developer COMSOL. |
Year(s) Of Engagement Activity | 2022 |
URL | https://www.imperial.ac.uk/news/240175/industry-partners-visit-electrochemistry-network-industry/ |
Description | International Women's day at ICL |
Form Of Engagement Activity | A formal working group, expert panel or dialogue |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Postgraduate students |
Results and Impact | invitation to Panel Q&A session: Mothers in STEM, International Women's day at ICL |
Year(s) Of Engagement Activity | 2023 |
Description | Invited talk at the Tiffin Science Festival - Outreach |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Schools |
Results and Impact | Invited to give a talk about Nanoscience at the Tiffin Science Festival, which Increased interest in computational electrochemistry and Nanoscience. Tiffin girlse school is a prestigeous grammar school in London for girls. The talk was followed by many questions and discussion, including regarding the role of women in science and how to increase their participation to STEM. The talk was inspirational to many young girls who seemed encouraged to pursue a career in science. |
Year(s) Of Engagement Activity | 2020 |
Description | Outreach - Kingston Grammar School |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Schools |
Results and Impact | I am involved in an outreach activity at Kingston Grammar School at their career orientation day. There will be a career fair first, where students can drop in and out and ask questions about different careers pathways, followed by a 20 min talk to provide students with an understanding of what that career entails |
Year(s) Of Engagement Activity | 2023 |
Description | Outreach - international Day of girls and women in science |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Schools |
Results and Impact | 11 February 2020 at the international Day of Women And Girls In Science 2020, ICL Invited talk. More than 500 girls attended to this event, which produced question and discussion afterwards. The event was publicised in the media and increased interest in chemistry https://www.youtube.com/watch?v=QfYRXgdmROg |
Year(s) Of Engagement Activity | 2020 |
URL | https://www.youtube.com/watch?v=QfYRXgdmROg |
Description | Shell |
Form Of Engagement Activity | A formal working group, expert panel or dialogue |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Industry/Business |
Results and Impact | January 8th 2019 Steering committee Shell -Invited Talk - Electrochemistry at electrified interfaces: a theoretical perspective. As a follow up of this first meeting I have been invited to a one to one meeting with the Program Manager of Advanced Energy Storage section at Shell International Exploration & Production, and with a Senior Process development chemist at Shell Global Solutions, The Hague. These engagement activities led to the subsequent invitation to deliver a talk as part of NEW Energies research and technology lecture Series at Shell (NERT seminar series). The audience will have different backgrounds and positions (few hundreds are invited usually). The engagement with Shell company may lead to the development of a collaborative project with Shell on the topics developed within my EPSRC project, with subsequent economical impact. |
Year(s) Of Engagement Activity | 2019 |