Catalytic Activity and Stability of Two-Dimensional Materials for the Hydrogen Evolution Reaction
Catalytic Activity and Stability of Two-Dimensional Materials for the Hydrogen Evolution Reaction
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DOI：
10.1021/acsenergylett.9b02689
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发表时间：
2020-03-13
影响因子：
22
通讯作者：
Andreussi, Oliviero
中科院分区：
文献类型：
--
作者：
Karmodak, Naiwrit;Andreussi, Oliviero
基于第一性原理模拟，通过精确的计算热力学方法研究了二维（2D）材料表面的催化性能。可靠的多尺度连续嵌入模型用于捕获电化学环境对材料的催化活性和稳定性的影响。拟议的模拟工作流程使我们能够筛选候选2D化合物的大型数据库，该数据库由258种材料组成，这些材料最近被模拟表征为容易剥落。从起始数据库中，确定了15种有前途的析氢反应（HER）电催化剂。在这些化合物中，CoO2和FeS在酸性pH下显示出最低的过电位和相当大的水稳定性。
The catalytic performances of the surfaces of two-dimensional (2D) materials are investigated by means of accurate computational thermodynamics approaches, based on first-principles simulations. Reliable multiscale continuum embedding models are used to capture the effects of electrochemical environments on the catalytic activity and stability of the materials. The proposed simulation workflow allowed us to screen a large database of candidate 2D compounds, composed of 258 materials that have been recently characterized by simulations as easily exfoliable. Out of the starting database, 15 promising electrocatalysts for the hydrogen evolution reaction (HER) are identified. Among these compounds, CoO2 and FeS show the lowest overpotentials and considerable aqueous stability at acidic pH.