New Quantum Mechanics Based Methods for Multiscale Simulations with Applications to Reaction Mechanisms for Electrocatalysis
New Quantum Mechanics Based Methods for Multiscale Simulations with Applications to Reaction Mechanisms for Electrocatalysis
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DOI：
10.1007/s11244-020-01369-x
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发表时间：
2020-09
影响因子：
3.6
通讯作者：
W. Goddard
中科院分区：
文献类型：
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作者：
W. Goddard
电催化可能为社会面临的一些最重要的能源和环境问题提供解决方案：白天将太阳能转化为燃料(H2)，晚上通过分解水来提供电力(氢燃料电池)；·将大气中的二氧化碳还原为有价值的化学物质(甲烷、乙烯、乙醇)。然而，必须在现有电催化剂的选择性和活性方面做出显着改进，才能获得实用的解决方案。为了找到这样的解决方案，许多实验正在进行中，但进展缓慢。我们认为，基于量子力学的多尺度模拟可以通过识别所涉及的反应机理并在计算机方法中使用来预测最佳修改以提高性能，从而显著加快进程。我们将讨论在开发所需方法并将其应用于改进电催化剂方面的一些进展。
Electrocatalysis may provide the solution to some of the most important energy and environmental problems facing society: converting solar energy during the day to fuel (H2) that can provide power at night (hydrogen fuel cells) through water splitting, ·reducing the CO2in the atmosphere to valuable chemicals (methane, ethylene, ethanol). However significant improvements must be made in the selectivity and activity of current electrocatalysts to obtain practical solutions. A great many experiments are underway to find such solutions, but the progress is slow. We consider that quantum mechanics based multiscale simulations can dramatically accelerate the progress by identifying the reaction mechanisms involved and the using in silico methods to predict the best modifications to Improve performance. We will discuss some of the progress in developing the methods needed and applying them to improving electrocatalysts.