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

Sun, Fang; Tang, Qing; Jiang, De‐en

doi:10.1021/acscatal.2c02081

articleACS CatalysisJun 30, 2022Closed access

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

FSFang Sun QTQing Tang DJDe‐en Jiang

Chongqing University · University of California, Riverside

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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…

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252

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FWCI: 10.83
Percentile: 100%
References: 265

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Topics & keywords

Topics

Keywords

Electrocatalyst
Biochemical engineering
Nanotechnology
Active site
Water splitting
Computer science
Chemistry
Catalysis

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