Theoretical Advances in Understanding and Designing the Active Sites for Hydrogen Evolution Reaction
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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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].”
From Silica Aerogels as a Promising Vehicle for Effective Water Splitting for Hydrogen Production (2025) · cites this paper as [55]
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Gao, G., Zhu, G., Chen, X., Sun, Z., & Cabot, A. (2023) · ACS Nano · doi:10.1021/acsnano.3c05810 · Cited by 278 · see citing works
Harvesting energy from marine: Seawater electrolysis for hydrogen production
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Silica Aerogels as a Promising Vehicle for Effective Water Splitting for Hydrogen Production
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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
- Publisher
- American Chemical Society (ACS)
- 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
- Licence
- 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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