COMPUTATIONAL MODELING AND DESIGN OF MATERIALS FOR ENERGY CONVERSION AND STORAGE & NEXT GENERATION METHODS

设计新的功能材料是开发几乎所有目前追求的旨在改善生活和帮助过渡到可持续社会的技术的基石。这包括用于太阳能电池和电池等能量转换和存储技术的材料；用于燃料电池的催化剂、环境净化、化学品合成等的材料。计算机模拟是此类开发的关键组成部分，因为它允许理解机理，从而使合理而不是临时的材料设计成为可能。它还节省了原本花在实验上的资源。建模还允许计算实验中无法直接访问的属性。 用于上述技术的材料的关键功能关键取决于能量和电子态的占有率。因此，基于量子力学的建模是必不可少的。我将实施一个基于原子学、量子力学的建模和设计用于能量转换和存储的功能材料的研究计划，特别是用于新型金属离子电池、太阳能电池和LED的材料。能源转换和储存是相辅相成的。一方面，新型可持续、可扩展和廉价的太阳能电池和LED的开发是未来能源组合的关键部分，另一方面，太阳能和风能等清洁发电技术的间歇性和向电动汽车的过渡需要电池技术。在这些技术的材料的计算建模方面，问题、方法和工具有很大的重叠。因此，这些方向将在一个全面的研究计划中一起进行。 具体的重点领域是(I)后锂电池和有机金属离子电池的活性电极材料。将重点放在丰富而廉价的活性阳离子(如Na、K、Mg、Al等)和廉价的有机或无机主体上，将极有希望实现可持续和可扩展的电池，适用于需要不同性能特征组合的应用。(2)钙钛矿型太阳能电池和发光二极管的电荷传输材料。这些材料是这些技术商业化的关键瓶颈。这项计划将产生用于新型电池、太阳能电池和LED的实用功能材料。 我的程序的一个关键组成部分是方法开发，以缓解常用计算方法和工具中的瓶颈。我将继续发展大规模的无轨道密度泛函方法和精确计算界面光谱的方法。这是该计划面向长期的一部分，将产生重要的技术诀窍。机器学习将在这些项目中使用。结果将允许进行更大规模、更逼真但常规的材质建模。 在这一项目上接受培训的高素质人员将显著增强加拿大学术界和工业界的专业知识储备。

Design of novel functional materials is the cornerstone in the development of practically all currently pursued technologies aiming to improve life and to help transition to a sustainable society. This includes materials for energy conversion and storage technologies such as solar cells and batteries; of catalysts for fuel cells, environmental cleanup, chemicals synthesis, etc. Computer modeling is a key component of such development as it allows understanding the mechanisms and thereby enables rational rather than ad hoc materials design. It also saves resources which would otherwise be spent on experimentation. Modeling also allows computing properties not directly accessible in an experiment. The key functionality of materials for the above-mentioned technologies critically depends on energies and occupancy of electronic states. Quantum mechanics based modeling is therefore essential. I will implement a research program in atomistic, quantum-mechanics based modeling and design of functional materials for energy conversion and storage, specifically for novel types of metal-ion batteries and solar cells and LED. Energy conversion and storage go together. On one hand, development of novel sustainable, scalable and non-expensive solar cells and LED is a critical part of the future energy mix, on the other, intermittence of clean generation technologies such as solar and wind and transition to electromobility require battery technologies. There is significant overlap in issues, methods and tools in computational modeling of materials for these technologies. These directions therefore will be pursued together in a comprehensive research program. Specific areas of focus are (i) Active electrode materials for post-lithium and organic metal-ion batteries. The combined focus on abundant and cheap active cations such as Na, K, Mg, Al etc and on inexpensive organic or inorganic hosts is extremely promising to realize sustainable and scalable batteries for applications requiring different combinations of performance characteristics. (ii) Charge transport materials for perovskite-based solar cells and LED. These materials are a key bottleneck on the way to commercialization of these technologies. Practical functional materials for novel types of batteries, solar cells, and LED will come out of this program. A critical component of my program is method development to alleviate bottlenecks in commonly used computational methods and tools. I will continue development of the large-scale ab initio method of orbital-free DFT and of the method for accurate computational spectroscopy at interfaces. This is a long-term oriented part of the program which will produce significant know-hows. Machine learning will be used in these projects. The results will allow accurate larger-scale, more realistic yet routine materials modeling. Highly qualified personnel trained on this program will significantly enhance the pool of expertise for Canadian academia and industry.