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.

中文翻译：

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二维材料对析氢反应的催化活性和稳定性

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。可靠的多尺度连续体嵌入模型用于捕获电化学环境对材料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大型2D候选化合物数据库，该数据库由258种材料组成，这些材料最近已通过模拟表征为易于剥离的材料。从起始数据库中，鉴定出15种有希望的氢释放反应（HER）电催化剂。在这些化合物中，CoO ₂和FeS在酸性pH下显示出最低的超电势和相当大的水稳定性。