Energy Materials: Computational Solutions

Lead Research Organisation: University of Bath
Department Name: Chemistry

Abstract

The provision of clean sustainable energy is among the most urgent challenges to society and to the global economy, and poses fundamental, exciting scientific questions. Materials performance lies at the heart of the development and optimisation of green energy technologies, and computational methods now play a vital role in modelling and predicting the structures, properties and reactivity of complex materials. UK science has an enviable position in the international field, and many key techniques and applications were pioneered here.

Particular strengths of the UK community have been the ability to harness the full range of techniques from force-field to electronic structure methods, the effective exploitation of high performance computing facilities, the extensive range of applications and the synergistic relationship with experiment. All these aspects will feed into our collaborative project and, indeed, our team has leading programmes involving both technique development and applications, which exploit the latest development in computational hardware and software.

The performance of energy storage and conversion devices is controlled by the atomistic and electronic processes within bulk materials, nano-structures, and across interfacial boundaries. These processes remain, however, poorly understood. The vision of this project is therefore to develop and apply predictive techniques for modelling the atomic level operation of energy materials, thereby enabling both academic and industrial communities to develop new materials for the next generations of energy devices with a step change in performance; and thereby addressing specifically the following critical technological objectives, which will push the RCUK energy agenda forward: (i) increasing the efficiency and stability of solar cells; (ii) enhancing the energy density and charge rate of lithium-ion batteries; (iii) improving the performance and lifetime of solid oxide fuel cells, and (iv) increasing the power from thermoelectric devices.

To address these ambitious and exciting challenges, we require a concerted and systematic programme combining a range of state-of-the-art simulation methods with new techniques to work on the following major Themes: (a) exploration of materials; (b) nanostructures and interfaces; (c) ionic and electronic transport; and (d) new technique development. Hence, we have brought together a consortium team from the University of Bath, UCL and Daresbury, with wide and complementary experience in the field. There is no equivalent concerted programme inter-linking different expertise being undertaken elsewhere, and hence will be world-leading in this domain. Indeed, the project will ensure that the UK community remains ahead of the international competition in the field.

Planned Impact

This programme grant brings together an internationally leading team of computational scientists to develop and apply computational approaches for improving the performance of energy storage and conversion devices through the understanding of the fundamental atomistic and electronic processes.

Academic fields - computational and experimental
This research programme in energy materials science will foster the economic competitiveness of the UK, and ultimately contribute to enhancing quality of life. In the near term, the implementation of flexible and widely applicable computational methods will be of considerable benefit to complementary experimental networks in the energy materials field (e.g. Supergen consortia: Energy Storage, PV21, Fuel Cells), and to other Programme grant holders in the materials field (e.g. Bruce, Harding, Cheetham). The computational science community will benefit through the development of new methodologies and software.

Industrial/users (medium to long-term)
In the medium term, this work will provide the data and computational tools to support many current users in many sectors, such as the electronic, fine chemicals, solar cell and battery manufacturers industries and could underpin a new generation of energy material companies exploiting the new found properties. In the longer term, the new knowledge will lead to the identification of new materials with enhanced properties for use in many current energy generation and storage devices and future applications. Companies such as SHARP, Johnson Matthey, Mast Carbon, Acal Energy and Toyota, who are involved in the manufacture and development of such materials, will be interested in the new direction we are taking this work (note: letters of support from SHARP, Johnson Matthey and Acal Energy are attached).

Public/Society
This work has huge potential in the long term, 10-20 years for environmental benefits to society. By increasing the efficiency of current energy generation and storage devices (photovoltaic devices, lithium-ion batteries, solid oxide fuel cells, and thermoelectric devices) and opening up the opportunity of new advancements from a fundamental understanding of their material properties, society will benefit from more efficient, sustainable ways to generate and store energy. This increased efficiency will improve security of supply and reduce the carbon footprint. Furthermore, it will reduce the amount of expensive materials required in these devices and reducing our reliance on energy-intensive materials such the current carbon-intensive production of silicon-based devices. Examples include, alternative semiconducting materials which are strong absorbers of light as they will require less active material, resulting in cheaper "second generation" and more sustainable thin-film solar cell devices.

There is a drive towards electrification of transport, especially for domestic road transport (plug-in hybrids and electric vehicles) as outlined by Department for Energy and Climate Change (DECC) 2050 Pathways Analysis and The King Review: Decarbonisation of Road Transport by 2050. This development requires batteries with higher energy and power densities than currently available to address range and cost issues of this technology. The government DECC, Department for Transport, Department for Communities and Local Government and the Committee for Climate Change will also be better informed about the potential of materials and their applications in the real world, which in turn will contribute to the discussion on tax incentives for green energy technologies.

Publications

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Aparicio-Anglès X (2017) Modeling of complex interfaces: Gadolinium-doped ceria in contact with yttria-stabilized zirconia in Journal of the American Ceramic Society

 
Description In 2012, when the original Energy Materials: Computational Solutions (EMCS) Programme Grant proposal was submitted, the general view was that the provision of clean sustainable energy was among the most urgent challenges to society and to the global economy, and posed significant scientific questions. During the intervening years this view has strengthened, highlighted by the 2015 UN Climate Change Conference in Paris. The EMCS programme was formally established in November 2013 as a five-year project bringing together internationally-recognised research groups from the University of Bath, UCL and Daresbury, as well as involving industrial partners Sharp and Johnson Matthey. The proposal recognised that materials performance lies at the heart of the development and optimisation of green energy technologies, and that computational methods play a vital role in modelling and predicting the properties of functional materials.
In line with the original proposal, our integrated programme has made substantial progress in the application and development of predictive techniques for modelling the atomic level operation of energy materials using a cross-disciplinary approach to develop materials for solar cells, lithium batteries, solid oxide fuel cells and thermoelectric devices. Particular strengths of our programme have been the flexibility to harness the full range of methods from force-field to electronic structure and the close relationship with experimental collaborators, which has allowed us to probe key themes of materials exploration, nanostructures, transport and technique development. Specific findings found in the full list of publications.
Exploitation Route New findings and materials for clean energy technologies such as perovskite solar cells, large lemon-ion batteries, fuel celery and thermoelectric devices.
Sectors Chemicals,Education,Electronics,Energy

URL http://www.energy-materials.org.uk/
 
Description Prof Saiful Islam was invited to present the 2016 Royal Institution Christmas Lectures, entitled "Supercharged: Fuelling the Future" on the theme of energy. The lectures were broadcast on BBC Four, and achieved over 3.5 million interactions through the BBC broadcasts and social media. Islam was interviewed before these lectures for articles in The Guardian and The Observer. https://www.theguardian.com/science/2016/aug/20/chemistry-professor-audience-dark-saiful-islam-royal-institution-christmas-lectures
First Year Of Impact 2016
Sector Education,Energy,Culture, Heritage, Museums and Collections
Impact Types Cultural,Societal

 
Title Data for "Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions" 
Description Raw data to accompany the article "Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions" 
Type Of Material Database/Collection of data 
Year Produced 2016 
Provided To Others? Yes  
 
Title Data for "Metastable cubic tin sulfide: a novel phonon-stable chiral semiconductor" 
Description Raw data to accompany the article "Metastable cubic tin sulfide: a novel phonon-stable chiral semiconductor". This dataset contains the optimised crystal structure of pi-cubic SnS, data from the lattice-dynamics calculations including the calculated force constants and phonon spectra, data from the electronic-structure calculations, and the simulated frequency-dependent dielectric function and derived properties. 
Type Of Material Database/Collection of data 
Year Produced 2017 
Provided To Others? Yes  
 
Title Data for "Phonon anharmonicity, lifetimes, and thermal transport in CH3NH3PbI3 from many-body perturbation theory" 
Description Data to accompany the article "Phonon anharmonicity, lifetimes, and thermal transport in CH3NH3PbI3 from many-body perturbation theory". The data includes a set of input files for the Vienna Ab initio Simulation Package (VASP) electronic-structure code, together with input and output files for the Phonopy and Phono3py packages used to set up and post-process the lattice-dynamics calculations. 
Type Of Material Database/Collection of data 
Year Produced 2016 
Provided To Others? Yes  
 
Title Data for "The Impact of Tilt Grain Boundaries on the Thermal Transport in Perovskite SrTiO3 Layered Nanostructures. A Computational Study" 
Description Datasets for computer simulations of tilt grain boundaries in SrTiO3, used for lattice dynamics and molecular dynamics calculations. These calculations were used in the paper, "The Impact of Tilt Grain Boundaries on the Thermal Transport in Perovskite SrTiO3 Layered Nanostructures: A Computational Study," to demonstrate how nanoscale structural features may be identified that can facilitate thermal transport in technologically important nanostructured materials such as SrTiO3. 
Type Of Material Database/Collection of data 
Year Produced 2018 
Provided To Others? Yes  
 
Title Dataset for "Prospects for engineering thermoelectric properties in La1/3NbO3 ceramics revealed via atomic-level characterization and modelling" 
Description This dataset contains data underlying results published in the paper "Prospects for engineering thermoelectric properties in La1/3NbO3 ceramics revealed via atomic-level characterization and modelling". It includes the images obtained from the experimental characterisation and the computer simulation datasets used to perform the molecular dynamics. 
Type Of Material Database/Collection of data 
Year Produced 2017 
Provided To Others? Yes  
 
Title Dataset for Tungsten Bronze Barium Neodymium Titanate (Ba6-3nNd8+2nTi18O54): an Intrinsic Nanostructured Material and its Defect Distribution 
Description Accepted 10-Mar-2016 Journal: Inorganic Chemistry The acronym for the configurations is: "% of columns with substitution" - "column number" - "fraction of substitution in each column" 50_COL1_1 and 50_COL3_1 have fully substituted sites in columns types 1 and 3 respectively but only 50% of the columns are substituted. 100_COL2_1 has 100% Ba substitution in columns type 2 and 100% of columns were fully substituted; this is because the unit cell only contains half the number of columns type 2 compared to columns types 1 and 3. 100_COL1_05 and 100_COL3_05 have Ba substitution in 100% of columns type 1 and 3 respectively but only 50% of substitution in each column; substitution was performed such that Ba ions were placed to minimize Coulombic interactions. all calcualtions are performed using the VASP code (vienna ab initio simulation package). all information needed to reproduce the data can be found in the vasprun.xml files for each structure. 
Type Of Material Database/Collection of data 
Year Produced 2016 
Provided To Others? Yes  
 
Title Nanostructuring perovskite oxides: The impact of SrTiO3 nanocubes 3D self-assembly on thermal conductivity 
Description The research demonstrates that nanostructuring the perovskite oxide SrTiO3 via 3D assemblage of nanocubes leads to a lower the thermal conductivity over a broad range of temperatures. This is particularly valuable in thermoelectric materials applications. The assemblages are comprised of pristine perovskite grain interiors confined by SrO or TiO2-rich interfaces resembling Ruddlesden Popper and Magneli phases. The research also demonstrates that it is possible to generate vibrational fingerprints of the by a combination of lattice and molecular dynamics. TiO2-rich assemblages display splitting of the active modes similar to anatase providing a way to distinguish them from SrO-rich assemblages. Finally, we show that the IR active low vibrational frequencies are sensitive to the structure and could provide an efficient experimental route for identifying and characterizing materials with very low thermal conductivity. The results are in the paper, while the repository contains the structures of all of the related structures used in the lattice and molecular dynamics calculations. 
Type Of Material Database/Collection of data 
Year Produced 2016 
Provided To Others? Yes  
 
Description Johnson Matthey plc 
Organisation Johnson Matthey
Country United Kingdom 
Sector Private 
PI Contribution Research interactions
Collaborator Contribution Research interactions
Impact NA
Start Year 2014
 
Description Johnson Matthey plc 
Organisation Johnson Matthey
Country United Kingdom 
Sector Private 
Start Year 2006
 
Description "Four Day DL_SOFTWARE Workshop", 27-30 October 2015, NSCC, Guangzhou, China 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact DL_Software initiative funded by the CCP5/MCC/STFC and the British Council
Year(s) Of Engagement Activity 2015
 
Description 2016 Royal Institution Christmas Lectures 
Form Of Engagement Activity A broadcast e.g. TV/radio/film/podcast (other than news/press)
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Public/other audiences
Results and Impact In December 2016, Prof Saiful Islam gave the 80th Anniversary Royal Institution Christmas Lectures on the subject of energy. The three lectures were given to a live audience of 1,200 (mainly schoolchildren) and broadcast by BBC4 with a total TV audience of 1.8 million. There was extensive media coverage of the lectures (including an EPSRC blog https://www.epsrc.ac.uk/blog/royalinstitutionchristmaslectures2016/), as well as key pieces in national newspapers such as The Guardian https://www.theguardian.com/science/2016/aug/20/chemistry-professor-audience-dark-saiful-islam-royal-institution-christmas-lectures . The lectures are now on the Ri channel:
http://richannel.org/christmas-lectures?_ga=1.59276206.2038264150.1476110581
Year(s) Of Engagement Activity 2016
URL http://richannel.org/christmas-lectures?_ga=1.59276206.2038264150.1476110581
 
Description DL_Software Hackday - QMUL - 1 Day 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact This is a technical DL_Software workshop aim specifically for anyone who is interested to modify the existing DL_Software codes and tailor to their specific needs for their project work. Attendees will be given opportunity to interact directly with developers that will offer guidance and direction to accomplish this.

In addition, the Hack Day is also reserved for those who may be interested to seek advice and help in various aspects of computational work that make use of DL_Software. For instance, simulation setup and model development, work flow scriptings such as job submissions, etc.
Year(s) Of Engagement Activity 2017
URL https://www.ccp5.ac.uk/events/
 
Description DL_Software Training - QMUL - 3 days 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Provide software training and tuition to existing and potential users, giving opportunities to interact with the software developers.
Provide advice in setting up and running participant's own project work.

This event encourages the participant to have confidence to use DL_Software in their project work.
Year(s) Of Engagement Activity 2017
URL https://www.ccp5.ac.uk/events/
 
Description DL_Software Training Workshop - 9-22 February 2018 @ STFC-DL 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact The workshop was organised on behalf of CCP5 and included presenters from CCP5 and HEC-MCC funded staff within my group as well as collaborators based at ISIS and University of Bath. The event was well attended, 24 participants, with audience from UK universities as well as students from South Africa, Cameroon, Greece, Spain and Japan. The second day we held a poster evening where 16 participants brought their posters to advertise their academic research.
Year(s) Of Engagement Activity 2018
URL http://www.ccp5.ac.uk/events/training_workshop_2018_daresbury.shtml
 
Description Daresbury Laboratory Open Day October 2018 
Form Of Engagement Activity Participation in an open day or visit at my research institution
Part Of Official Scheme? No
Geographic Reach Regional
Primary Audience Schools
Results and Impact Open Days at the lab have a long tradition supported by the PE team here. During the day I had to demonstrate school kids and general public the benefits of telescopes for science and beyond.
Year(s) Of Engagement Activity 2018
 
Description International Royal Institution Christmas Lectures 2017 for Singapore TV and Tokyo Science Festival 
Form Of Engagement Activity A broadcast e.g. TV/radio/film/podcast (other than news/press)
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Public/other audiences
Results and Impact Lectures with demos on the theme of energy titled 'Supercharged: Fuelling the Future'.
Year(s) Of Engagement Activity 2017
 
Description Open Day Grange School Runcorn, October 2018 
Form Of Engagement Activity Participation in an open day or visit at my research institution
Part Of Official Scheme? No
Geographic Reach Local
Primary Audience Schools
Results and Impact Participated at a local school open day to present students opportunities in STEM, event organised by the local education auhtority
Year(s) Of Engagement Activity 2018
 
Description Open Day Wade Deacon High School Widnes, October 2018 
Form Of Engagement Activity Participation in an open day or visit at my research institution
Part Of Official Scheme? No
Geographic Reach Local
Primary Audience Schools
Results and Impact Participated at a local school open day to present students opportunities in STEM, event organised by the local education auhtority
Year(s) Of Engagement Activity 2018
 
Description Pint of Science Festival, Bath 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach Regional
Primary Audience Public/other audiences
Results and Impact 20 min lecture with 3D glasses with 40 min Q&A with public audience
Year(s) Of Engagement Activity 2014,2016,2017
 
Description SLA International Review - Technopolis Ltd inteview (25 July 2018), international panel interview (17 October 2018, London) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Policymakers/politicians
Results and Impact The SLA International review accounts for the progress of the CoSeC program complementing CCPs and HECs in the UK acadeima.
Year(s) Of Engagement Activity 2018
 
Description The Training Partnership (TTP), London 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach Regional
Primary Audience Schools
Results and Impact 40 min lectures on green energy materials using 3D glasses aimed at A-Level science students.
Year(s) Of Engagement Activity 2014,2015,2016,2017
 
Description WESS Work experience week Daresbury Laboratory, Introduction to HPC and Benchmarking 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach Regional
Primary Audience Schools
Results and Impact High School students selected from local schools were given a week work experience at DL, I have delivered a series of lectures on HPC and Benchmarking, students become accustomed with workings and measuring performance on a supercomputer
Year(s) Of Engagement Activity 2018