Hydrogen adsorption trends on various metal-doped Ni2P surfaces for optimal catalyst design

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Hydrogen adsorption trends on various metal-doped Ni2P surfaces for optimal catalyst design. / Partanen, Lauri; Hakala, Mikko; Laasonen, Kari.

In: Physical Chemistry Chemical Physics, Vol. 21, No. 1, 01.01.2019, p. 184-191.

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@article{7ea3a6ad0818408c9e9f0bd721907d11,
title = "Hydrogen adsorption trends on various metal-doped Ni2P surfaces for optimal catalyst design",
abstract = "In this study, we looked at the hydrogen evolution reaction on Mg-, Mo-, Fe-, Co-, V-, and Cu-doped Ni3P2 and Ni3P2 + P terminated Ni2P surfaces. The DFT calculated hydrogen adsorption free energy was employed as a predictor of the materials' catalytic HER activity. Our results indicate that doping can substantially improve the catalytic activity of the Ni3P2 terminated surface. In contrast, the Ni3P2 + P terminated one seems to be catalytically active irrespective of the type of doping, including in the absence of doping. Based on our doping energy and adsorption free energy calculations, the most promising dopants are iron and cobalt, whereas copper is less likely to function well as a doping element.",
keywords = "SCANNING-TUNNELING-MICROSCOPY, NICKEL PHOSPHIDE, EFFICIENT ELECTROCATALYST, EVOLUTION REACTION, NANOSHEET ARRAY, PSEUDOPOTENTIALS, PHOTOEMISSION, DIFFRACTION, NI2P(001), ELECTRODE",
author = "Lauri Partanen and Mikko Hakala and Kari Laasonen",
note = "| openaire: EC/H2020/686053/EU//CritCat",
year = "2019",
month = "1",
day = "1",
doi = "10.1039/c8cp06143b",
language = "English",
volume = "21",
pages = "184--191",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "The Royal Society of Chemistry",
number = "1",

}

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TY - JOUR

T1 - Hydrogen adsorption trends on various metal-doped Ni2P surfaces for optimal catalyst design

AU - Partanen, Lauri

AU - Hakala, Mikko

AU - Laasonen, Kari

N1 - | openaire: EC/H2020/686053/EU//CritCat

PY - 2019/1/1

Y1 - 2019/1/1

N2 - In this study, we looked at the hydrogen evolution reaction on Mg-, Mo-, Fe-, Co-, V-, and Cu-doped Ni3P2 and Ni3P2 + P terminated Ni2P surfaces. The DFT calculated hydrogen adsorption free energy was employed as a predictor of the materials' catalytic HER activity. Our results indicate that doping can substantially improve the catalytic activity of the Ni3P2 terminated surface. In contrast, the Ni3P2 + P terminated one seems to be catalytically active irrespective of the type of doping, including in the absence of doping. Based on our doping energy and adsorption free energy calculations, the most promising dopants are iron and cobalt, whereas copper is less likely to function well as a doping element.

AB - In this study, we looked at the hydrogen evolution reaction on Mg-, Mo-, Fe-, Co-, V-, and Cu-doped Ni3P2 and Ni3P2 + P terminated Ni2P surfaces. The DFT calculated hydrogen adsorption free energy was employed as a predictor of the materials' catalytic HER activity. Our results indicate that doping can substantially improve the catalytic activity of the Ni3P2 terminated surface. In contrast, the Ni3P2 + P terminated one seems to be catalytically active irrespective of the type of doping, including in the absence of doping. Based on our doping energy and adsorption free energy calculations, the most promising dopants are iron and cobalt, whereas copper is less likely to function well as a doping element.

KW - SCANNING-TUNNELING-MICROSCOPY

KW - NICKEL PHOSPHIDE

KW - EFFICIENT ELECTROCATALYST

KW - EVOLUTION REACTION

KW - NANOSHEET ARRAY

KW - PSEUDOPOTENTIALS

KW - PHOTOEMISSION

KW - DIFFRACTION

KW - NI2P(001)

KW - ELECTRODE

UR - http://www.scopus.com/inward/record.url?scp=85058848343&partnerID=8YFLogxK

U2 - 10.1039/c8cp06143b

DO - 10.1039/c8cp06143b

M3 - Article

VL - 21

SP - 184

EP - 191

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 1

ER -

ID: 30781625