Trends and Descriptors of Metal-Modified Transition Metal Carbides for Hydrogen Evolution in Alkaline Electrolyte

Qian Zhang; Zhao Jiang; Brian M. Tackett; Steven R. Denny; Boyuan Tian; Xi Chen; Bo Wang; Jingguang G. Chen

doi:10.1021/acscatal.8b03990

Trends and Descriptors of Metal-Modified Transition Metal Carbides for Hydrogen Evolution in Alkaline Electrolyte

Qian Zhang
, Zhao Jiang
, Brian M. Tackett
, Steven R. Denny
, Boyuan Tian
, Xi Chen
, Bo Wang
, Jingguang G. Chen

School of Chemical Engineering and Technology

Columbia University
Global Energy Interconnection Research Institute Co. Ltd., Beijing
Global Energy Interconnection Research Institute North America

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

114 Scopus citations

Abstract

In this study, the experimentally measured hydrogen evolution reaction exchange current densities for metal monolayer-modified transition metal carbides (TMCs) are correlated with density functional theory calculations of adsorbed hydrogen and hydroxyl binding energies. The correlation reveals a volcano relationship in alkaline electrolytes, while the hydroxyl binding energy does not appear to show a strong correlation. These results should provide guidance for further improving the electrocatalytic activity of metal-modified TMCs in an alkaline environment.

Original language	English
Pages (from-to)	2415-2422
Number of pages	8
Journal	ACS Catalysis
Volume	9
Issue number	3
DOIs	https://doi.org/10.1021/acscatal.8b03990
State	Published - 1 Mar 2019

Keywords

density functional theory (DFT)
hydrogen binding energy (HBE)
hydrogen evolution reaction (HER)
hydroxyl binding energy (OHBE)
transition metal carbides (TMC)

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10.1021/acscatal.8b03990

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title = "Trends and Descriptors of Metal-Modified Transition Metal Carbides for Hydrogen Evolution in Alkaline Electrolyte",

abstract = "In this study, the experimentally measured hydrogen evolution reaction exchange current densities for metal monolayer-modified transition metal carbides (TMCs) are correlated with density functional theory calculations of adsorbed hydrogen and hydroxyl binding energies. The correlation reveals a volcano relationship in alkaline electrolytes, while the hydroxyl binding energy does not appear to show a strong correlation. These results should provide guidance for further improving the electrocatalytic activity of metal-modified TMCs in an alkaline environment.",

keywords = "density functional theory (DFT), hydrogen binding energy (HBE), hydrogen evolution reaction (HER), hydroxyl binding energy (OHBE), transition metal carbides (TMC)",

author = "Qian Zhang and Zhao Jiang and Tackett, \{Brian M.\} and Denny, \{Steven R.\} and Boyuan Tian and Xi Chen and Bo Wang and Chen, \{Jingguang G.\}",

note = "Publisher Copyright: {\textcopyright} 2019 American Chemical Society.",

year = "2019",

month = mar,

day = "1",

doi = "10.1021/acscatal.8b03990",

language = "英语",

volume = "9",

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journal = "ACS Catalysis",

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TY - JOUR

T1 - Trends and Descriptors of Metal-Modified Transition Metal Carbides for Hydrogen Evolution in Alkaline Electrolyte

AU - Zhang, Qian

AU - Jiang, Zhao

AU - Tackett, Brian M.

AU - Denny, Steven R.

AU - Tian, Boyuan

AU - Chen, Xi

AU - Wang, Bo

AU - Chen, Jingguang G.

PY - 2019/3/1

Y1 - 2019/3/1

N2 - In this study, the experimentally measured hydrogen evolution reaction exchange current densities for metal monolayer-modified transition metal carbides (TMCs) are correlated with density functional theory calculations of adsorbed hydrogen and hydroxyl binding energies. The correlation reveals a volcano relationship in alkaline electrolytes, while the hydroxyl binding energy does not appear to show a strong correlation. These results should provide guidance for further improving the electrocatalytic activity of metal-modified TMCs in an alkaline environment.

AB - In this study, the experimentally measured hydrogen evolution reaction exchange current densities for metal monolayer-modified transition metal carbides (TMCs) are correlated with density functional theory calculations of adsorbed hydrogen and hydroxyl binding energies. The correlation reveals a volcano relationship in alkaline electrolytes, while the hydroxyl binding energy does not appear to show a strong correlation. These results should provide guidance for further improving the electrocatalytic activity of metal-modified TMCs in an alkaline environment.

KW - density functional theory (DFT)

KW - hydrogen binding energy (HBE)

KW - hydrogen evolution reaction (HER)

KW - hydroxyl binding energy (OHBE)

KW - transition metal carbides (TMC)

UR - https://www.scopus.com/pages/publications/85061989724

U2 - 10.1021/acscatal.8b03990

DO - 10.1021/acscatal.8b03990

M3 - 文章

AN - SCOPUS:85061989724

SN - 2155-5435

VL - 9

SP - 2415

EP - 2422

JO - ACS Catalysis

JF - ACS Catalysis

IS - 3

ER -

Trends and Descriptors of Metal-Modified Transition Metal Carbides for Hydrogen Evolution in Alkaline Electrolyte

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Keywords

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