Towards the object-oriented design of active hydrogen evolution catalysts on single-atom alloys

Chuan Zhou, Jia Yue Zhao, Peng Fei Liu, Jianfu Chen, Sheng Dai, Hua Gui Yang, P Hu, Haifeng Wang

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Abstract

Given a desired property, locating relevant materials is always highly desired but very challenging in a range of areas, including heterogeneous catalysis. Obviously, object-oriented design/screening is an ideal solution to this problem. Herein, we develop an inverse catalyst design workflow in Python (CATIDPy) that utilizes a genetic-algorithm-based global optimization method to guide on-the-fly density functional theory calculations, successfully realizing the highly accelerated location of active single-atom alloy (SAA) catalysts for the hydrogen evolution reaction (HER). 70 binary and 752 ternary SAA candidate catalysts are identified for the HER. Furthermore, considering the segregation stability and cost of materials, we extracted 6 binary and 142 ternary SAA candidate catalysts that are recommended for experimental synthesis. Remarkably, guided by these theoretical identifications, homogeneously dispersed Ni-based bimetallic catalysts ( , NiMo, NiAl, Ni Al, NiGa, and NiIn) were synthesized experimentally to test the reliability of the CATIDPy workflow, and they showed superior HER performance to bare Ni foam, indicating huge potential for use in real-world water electrolysis techniques. Perhaps more importantly, these results demonstrate the capacity of such a proposed approach for investigating unexplored chemical spaces to efficiently design promising catalysts without knowledge from the expert domain, which has far-reaching implications. [Abstract copyright: This journal is © The Royal Society of Chemistry.]
Original languageEnglish
Pages (from-to)10634-10642
JournalChemical Science
Volume12
Issue number31
Early online date01 Jul 2021
DOIs
Publication statusPublished - 21 Aug 2021

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