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

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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.