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 CO₂ in 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.

电催化可以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：将白天的太阳能转化为可以通过水分解产生夜间能量的燃料（H ₂）（氢燃料电池），·减少CO ₂在大气中转化为有价值的化学物质（甲烷，乙烯，乙醇）。然而，必须对当前电催化剂的选择性和活性进行重大改进以获得实用的解决方案。为了找到这种解决方案，正在进行许多实验，但是进展缓慢。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制并使用计算机方法预测最佳改进以提高性能，从而极大地加快进度。我们将讨论开发所需方法并将其应用于改进电催化剂的一些进展。