Nanoengineering Interfacial and Solid-State Electrochemical Redox Devices via Computational Design and Informatics

能源可持续性和环境管理是21世纪全球社会面临的两大挑战。电化学技术将在解决这些挑战中发挥关键作用。在其众多用途和应用中，它为我们提供了以下手段：(1)以碳中和的方式储存和生产能源，从而减缓全球变暖；(2)加强对环境资源的监测和管理；(3)有可能实现更有效的能源利用，使我们更接近可持续的经济发展。然而，电化学装置的广泛社会影响只能通过更深入地了解决定其效率、成本和可行性的潜在机制才能进一步实现。这种迫切需要的洞察力将通过开发新的纳米工程工具来实现，这些工具能够探测并最终实现原子尺度上电化学器件的“自下而上”设计。这个发现项目的重点是开发一种计算机辅助设计（TCAD）软件工具，这将进一步加深我们对电化学设备在原子尺度上如何运作的定量理解。通过这种方法，我和我的团队旨在为电流如何驱动界面和材料内部电化学装置内的化学反应/转化提供科学和工程见解。在接下来的五年里，这个TCAD软件工具将在四个以应用为导向的学生项目中开发：(1)通过水分解产生氢燃料，作为开发碳中性燃料的更大努力的一部分；(2)优化混合电容器的伪电容，提高混合电容器在电力运输和消费电子领域的功率-能量性能；(3)提高电化学纳米传感器检测环境毒素的选择性和灵敏度；(4)发展基于氧化还原的新型高效节能计算手段，解决全球每年信息技术设备消耗的1000太瓦时的问题。最终，我们寻求开发一种通用的“自下而上”的电化学器件设计方法，这将极大地提高其性能和功能。因此，这项发现计划的目的是通过以下方式帮助解决我们社会的长期能源和可持续性挑战：(1)通过开发最先进的TCAD软件工具，进一步发现和了解下一代电化学装置；(2)在能源、环境和信息技术领域重要的后续应用课题上，促进加拿大高素质人才的培训和多样性。

Energy sustainability and environmental stewardship are the two major challenges facing our global society in the 21st century. Electrochemical technology will play a crucial role in addressing these challenges. Amongst its many uses and applications, it offers us the means to: (1) store & produce energy in a carbon neutral manner, thereby mitigating global warming; (2) achieve enhanced monitoring and stewardship of environmental resources; and (3) potentially achieve more efficient energy utilization, bringing us closer to sustainable economic development. However, the broad societal impact of electrochemical devices can only be further realized through a deeper understanding of the underlying mechanisms that determine their efficiency, cost, and viability. This urgently needed insight will come through the development of new nanoengineering tools that are able to probe and ultimately enable the "bottom-up" design of electrochemical devices from the atomic scale. This Discovery Program is focused on the development of a technology computer aided design (TCAD) software tool that will further our quantitative understanding of how electrochemical devices operate at the atomic scale. Through this approach, my team and I aim to provide both scientific and engineering insights into how electrical current flow drives chemical reactions/transformations within electrochemical devices at the interfaces and the interior of materials. Over the next 5-years, this TCAD software tool will be developed within four application oriented student projects on: (1) generating hydrogen fuel through water splitting, as part of the greater effort to develop carbon neutral fuels; (2) optimizing the pseudo-capacitance of hybrid capacitors, to improve their power-energy performance in electric transportation and consumer electronic applications; (3) enhancing the selectivity and sensitivity of electrochemical nanosensors utilized to detect environmental toxins; (4) the development of novel energy efficient redox-based means of computing, addressing the >1000 terawatt hours globally consumed by information technology devices annually. Ultimately we seek to develop a general "bottom-up" design methodology for electrochemical devices that will dramatically improve their performance and functionality. Thus, the aim of this Discovery Program is to help address the long term energy and sustainability challenges of our society by: (1) furthering our discovery and understanding of next-generation electrochemical devices through the development of a state-of-the-art TCAD software tool; (2) advancing the training and diversity of highly qualified Canadian personnel on consequential applied topics of importance to the energy, environmental, and information technology sectors.