Catalytic activity of Ni3Mo surfaces for hydrogen evolution reaction: A density functional theory approach

Title
Catalytic activity of Ni3Mo surfaces for hydrogen evolution reaction: A density functional theory approach
Authors
김형준Nguyet N.T. Pham강성구박찬호한병찬이승걸
Keywords
Ni3Mo; Hydrogen evolution reactions; Catalytic water dissociation; Density functional theory; Polymer electrolyte membrane fuel cells
Issue Date
2021-01
Publisher
Applied surface science
Citation
VOL 537-147894
Abstract
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 0 1) 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.
URI
http://pubs.kist.re.kr/handle/201004/71932
ISSN
0169-4332
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KIST Publication > Article
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