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

我们这个时代最大的科学挑战之一是为能源需求和成本的急剧增长提供一个答案。进一步优化燃料电池、超级电容器和电池等设备，对于开发21世纪更清洁、更便宜、更安全、可持续的能源供应至关重要。例如，与太阳能和风能等间歇性能源一起使用的新电池技术，可能会为发展中国家带来新的便携式能源解决方案。电化学（EC）反应通常产生或由电流驱动，最终决定了大多数能量器件以及用于存储和逻辑应用的新型器件的行为，例如忆阻器和EC门控器件。这种微观过程发生在电解电池中，在电解电池中，由于电能的供应，水可以分解成氢和氧，或者在电池中，电能来自电池内发生的化学反应。在电化学中，微观现象的理论理解与实验的宏观结果之间的差距可能很大。新的理论和计算方法节省了时间和成本，验证了实验结果，确定了实验的新途径，并预测了具有巨大潜在技术进步的令人兴奋的新效应。在这个奖学金中，我将开发和应用新的计算方法，这些方法有望改变我们建模、分析和理解EC设备功能背后的关键EC过程的方式。为了说明在这一领域取得进展的重要性，以及计算机模拟对现实世界的潜在影响，我们不妨回想一下，有史以来最具创新性和最省油的飞机——波音787梦想飞机（Boeing 787 Dreamliner），在它还没有建成之前就售出了数千架，因为电池问题而停飞了几个月。如果使用更好的工具来研究这种复杂电池的特性，测试和优化它们的性能，从而预测它们在异常和危险条件下的行为，本可以避免这种工程失误和相关的巨额收入损失。虽然如此复杂的任务仍然超出了目前的可能性范围，但计算研究仍在稳步发展。最近，计算能力的惊人发展使得纯粹基于原子结构的微观信息和我们对电子现象的知识来模拟电子问题成为可能。我的研究正是遵循这种方法。我的研究的最有益的结果将是发展的能力，模拟的影响，一个应用电位或电流流过电芯。这将首次实现直接原子模拟设备，如用于水分解和氢气生产的EC电池，燃料电池，传感器，电池，忆阻器和超级电容器在操作条件下，例如在应用电位和电流下。理解了这些现象，就可以设计出新的策略——超越单纯的试错程序——来改进当前的能源技术。手机电池续航时间超过一周，电动或氢燃料汽车绝不是这些改进的不可预见和古怪的未来结果。在短期内，我们可以记住，领先的锂基技术代表着一个每年生产20亿个电池的100亿美元产业。这项技术的微小进步将带来巨大的社会效益。

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.