Pham, Nguyet N. T. Kang, Sung Gu Kim, Hyoung-Juhn Pak, Chanho Han, Byungchan Lee, Seung Geol 2024-01-19T15:32:40Z 2024-01-19T15:32:40Z 2021-09-02 2021-01-30 0169-4332 https://pubs.kist.re.kr/handle/201004/117498 Ni3Mo alloys are promising non-platinum group metal catalyst candidates for hydrogen evolution reactions in alkaline solution. The Volmer step for the hydrogen evolution reaction in alkaline medium was examined using density functional theory (DFT). We examined hydrogen adsorption on Ni3Mo surfaces [(0 0 1), (0 2 0), (1 0 0), and (1 0 1)]. Ni3Mo(1 0 1) showed the fastest dissociation of water in the first step of the HER among the investigated Ni3Mo surfaces. Hydrogen atom chemisorption was a key reaction that determines HER performance; the adsorption free energies revealed that Ni3Mo(1 01) has a higher electrocatalytic activity than the other surfaces of Ni3Mo. Our work provides insight into the excellent HER catalytic performance of Ni3Mo in alkaline solution and is expected to inform the design of efficient binary non-PGM catalyst for the HER. English ELSEVIER GENERALIZED GRADIENT APPROXIMATION TOTAL-ENERGY CALCULATIONS NI-MO ALLOY EXCHANGE CURRENT ALKALINE EFFICIENT ELECTROCATALYSIS OXIDATION ELECTROLYSIS PERFORMANCE Catalytic activity of Ni3Mo surfaces for hydrogen evolution reaction: A density functional theory approach Article 10.1016/j.apsusc.2020.147894 1 APPLIED SURFACE SCIENCE, v.537 APPLIED SURFACE SCIENCE 537 scie scopus 000582798700071 2-s2.0-85091516802 Chemistry, Physical Materials Science, Coatings & Films Physics, Applied Physics, Condensed Matter Chemistry Materials Science Physics Article GENERALIZED GRADIENT APPROXIMATION TOTAL-ENERGY CALCULATIONS NI-MO ALLOY EXCHANGE CURRENT ALKALINE EFFICIENT ELECTROCATALYSIS OXIDATION ELECTROLYSIS PERFORMANCE Ni3Mo Hydrogen evolution reactions Catalytic water dissociation Density functional theory Polymer electrolyte membrane fuel cells