Cited by 285Electrocatalysts for Energy ConversionCO2 Reduction Techniques and CatalystsCatalytic Processes in Materials Science

Theoretical Advances in Understanding and Designing the Active Sites for Hydrogen Evolution Reaction

Sun, Fang, Tang, Qing, Jiang, De-en·2022·ACS Catalysis

Abstract

As a fundamental step of water splitting and a stepping stone toward exploring other multielectron transfer processes, the electrocatalytic hydrogen evolution reaction (HER) is an ideal model for both fundamental understanding and electrocatalyst design. Here, we review the fundamentals and recent developments of theoretical insights into HER, covering the mechanistic aspects, key activity descriptors, local environment considerations, and advances beyond the computational hydrogen electrode. Although it is experimentally challenging to explore the active sites and mechanisms in the electrocatalytic process, computational and theoretical advances show great potential in identifying active sites and reaction mechanisms. In this Review, we especially focus in depth on theoretical insights in revealing and designing the active sites for HER. Major challenges ahead will also be discussed at the end of the Review.

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Registry

Crossref · 10.1021/acscatal.2c02081

Cites

264 of 264 references verified0 citation errors · 0 not checkable

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  • A weak connection of the catalyst to adsorbed H* causes adsorption to control the HER process; if the bond between catalyst and adsorbed H* is excessively strong, desorption determines the rate.

    “A weak connection of the catalyst to adsorbed H* will cause adsorption to control the HER process. On the other hand, the desorption process is the step that determines the rate if the bond between the catalyst and the adsorbed H* is excessively strong [55].”

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Authors
Sun, F., Tang, Q., & Jiang, D.-E.
Affiliations
  • Chongqing University (CN)
  • University of California, Riverside (US)
Corresponding author
  • Tang, Qing
  • Jiang, De-en
Venue
ACS Catalysis
Published
2022-06-30
Volume
12
Issue
14
Pages
8404-8433
ISSN
2155-5435 (ISSN-L)
OpenAlex
W4283756063
Cited by
285
References
264
Citations by year
2026: 67 · 2025: 97 · 2024: 63 · 2023: 53 · 2022: 5
FWCI
9.82
Type
journal article
Language
en
Open access
closed
Locations
ACS Catalysis (publishedVersion)
Funders
  • Chongqing Science and Technology Commission (cstc2020jcyj-msxmX0382)
  • Ministry of Education of the People's Republic of China (2020CDJ-LHZZ-063, 2020CDJQY-A031)
  • Division of Chemical, Bioengineering, Environmental, and Transport Systems (1924545)
  • National Natural Science Foundation of China (21903008)
Topics
  • Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › Electrocatalysts for Energy Conversion
  • Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › CO2 Reduction Techniques and Catalysts
  • Physical Sciences › Materials Science › Materials Chemistry › Catalytic Processes in Materials Science
Keywords
hydrogen evolution reaction, electrocatalysis, active site, reaction mechanism, water splitting, activity descriptors, local environment effects, computational hydrogen electrode, electrocatalyst design

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