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Details of Grant 

EPSRC Reference: EP/P033555/1
Title: Towards a Parameter-Free Theory for Electrochemical Phenomena at the Nanoscale (NanoEC)
Principal Investigator: Cucinotta, Dr C
Other Investigators:
Researcher Co-Investigators:
Project Partners:
IBM UK Ltd National Physical Laboratory
Department: Chemistry
Organisation: Imperial College London
Scheme: EPSRC Fellowship
Starts: 01 May 2018 Ends: 30 April 2024 Value (£): 1,291,989
EPSRC Research Topic Classifications:
Electrochemical Science & Eng.
EPSRC Industrial Sector Classifications:
Information Technologies
Related Grants:
Panel History:
Panel DatePanel NameOutcome
25 Apr 2017 EPSRC Physical Sciences - April 2017 Announced
06 Jun 2017 EPSRC Physical Sciences Fellowship Interview Panel June 2017 Announced
Summary on Grant Application Form
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.

Key Findings
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