Towards a Parameter-Free Theory for Electrochemical Phenomena at the Nanoscale (NanoEC)

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.

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.