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

Nguyet N.T. Pham; Sung Gu Kang; Hyoung Juhn Kim; Chanho Pak; Byungchan Han; Seung Geol Lee

doi:10.1016/j.apsusc.2020.147894

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

Nguyet N.T. Pham, Sung Gu Kang, Hyoung Juhn Kim, Chanho Pak, Byungchan Han, Seung Geol Lee

Department of Chemical and Biomolecular Engineering

Research output: Contribution to journal › Article › peer-review

16 Citations (Scopus)

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.

Original language	English
Article number	147894
Journal	Applied Surface Science
Volume	537
DOIs	https://doi.org/10.1016/j.apsusc.2020.147894
Publication status	Published - 2021 Jan 30

Bibliographical note

Funding 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 ).

Publisher Copyright:
© 2020 Elsevier B.V.

All Science Journal Classification (ASJC) codes

Chemistry(all)
Condensed Matter Physics
Physics and Astronomy(all)
Surfaces and Interfaces
Surfaces, Coatings and Films

Access to Document

10.1016/j.apsusc.2020.147894

Cite this

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title = "Catalytic activity of Ni3Mo surfaces for hydrogen evolution reaction: A density functional theory approach",

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.",

author = "Pham, {Nguyet N.T.} and Kang, {Sung Gu} and Kim, {Hyoung Juhn} and Chanho Pak and Byungchan Han and Lee, {Seung Geol}",

note = "Funding 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 ). Publisher Copyright: {\textcopyright} 2020 Elsevier B.V.",

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AU - Kang, Sung Gu

AU - Kim, Hyoung Juhn

AU - Pak, Chanho

AU - Han, Byungchan

AU - Lee, Seung Geol

N1 - Funding 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 ). Publisher Copyright: © 2020 Elsevier B.V.

PY - 2021/1/30

Y1 - 2021/1/30

N2 - 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.

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