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.
|Journal||Applied Surface Science|
|Publication status||Published - 2021 Jan 30|
Bibliographical noteFunding Information:
This research was supported by Global Frontier Program through the Global Frontier Hybrid Interface Materials (GFHIM) of the National Research Foundation of Korea (NRF) funded by the Ministry of Science, ICT and Future Planning (No. 2013M3A6B1078882 ). This research was supported by the National Research Foundation of Korea (NRF) funded by the Ministry of Science, ICT & Future Planning (Nos. 2020M1A2A2080807 , 2016M1A2A2937151 and 2015M1A2A2057129 ).
© 2020 Elsevier B.V.
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Physics and Astronomy(all)
- Surfaces and Interfaces
- Surfaces, Coatings and Films