High-throughput screening of H2 production catalysts from doped In2SSe monolayer: Valence electrons-based descriptor
High-throughput screening of H2 production catalysts from doped In2SSe monolayer: Valence electrons-based descriptor
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DOI：
10.1016/j.commatsci.2023.112179
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发表时间：
2023-05
影响因子：
3.3
通讯作者：
Nan Mu;Tingting Bo;Yu-Di Hu;Shiqian Cao;R. Xu;Yanyu Liu;Wei Zhou
中科院分区：
文献类型：
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作者：
Nan Mu;Tingting Bo;Yu-Di Hu;Shiqian Cao;R. Xu;Yanyu Liu;Wei Zhou
摘要近年来，新型的Janus In 2 SSe单分子膜作为一种潜在的析氢催化剂引起了人们的极大关注。在这项工作中，高通量的计算进行筛选的众多过渡金属掺杂的In 2 SSe单分子膜的设计制氢催化剂。已经筛选出一系列掺杂的In 2SSe单层，其具有与Pt（111）相当或甚至更好的催化活性。其中，Au S@ In 2 SSe具有最好的催化性能，其氢吸附自由能为0 eV.这些结果表明，催化活性受活性中心的局部环境的影响。除了修正的pz带中心外，掺杂剂的价电子与氢吸附自由能也有高度的线性关系，可以作为筛选高效HER催化剂的新描述符。机器学习被用来揭示结构和催化性能之间的内在关系。我们的工作为设计新型HER催化剂提供了一个新的视角。
Abstract Recently, the novel Janus In 2 SSe monolayer attracts great attention as a potential catalyst for hydrogen evolution reaction (HER). In this work, high-throughput calculations are carried out to screen the numerous transition-metal-doped In 2 SSe monolayers for designing hydrogen production catalysts. A series of doped In 2 SSe monolayers have been screened out with comparable or even better catalytic activity than that of Pt (1 1 1). Particularly, The Au S@ In 2 SSe possess the best catalytic performance with a hydrogen adsorption free energy of 0 eV. These results suggest that the catalytic activity is influenced by the local environment of the active center. In addition to the revised p z band center, the valence electrons of the dopants also have a highly linear relationship with the hydrogen adsorption free energy, which can be used as a new descriptor for screening efficient HER catalysts. Machine learning is used to reveal the intrinsic relationship between structure and catalytic performance. Our work offers a new perspective for the design of novel HER catalysts.