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Issue 44, 2019
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Mechanisms for hydrogen evolution on transition metal phosphide catalysts and a comparison to Pt(111)

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Abstract

Earth-abundant transition metal phosphides have been demonstrated to be promising alternative catalysts to replace Pt for hydrogen evolution reaction (HER). However, the mechanism for the hydrogen evolution reaction on transition metal phosphides remains unclear. Here, we explore the catalytically active sites and the reaction mechanisms on a variety of model transition metal phosphide surfaces by building cluster expansion models and running Monte Carlo simulations. We demonstrate that the effect of hydrogen coverage, interaction between hydrogen atoms and desorption kinetics all dictate the HER mechanisms and the active sites, and we propose mechanisms that are in good agreement with experimental studies. The present method provides a general and effective way to probe the active sites and study the mechanisms of catalytic reactions, which can facilitate the rational design of highly active electrocatalysts.

Graphical abstract: Mechanisms for hydrogen evolution on transition metal phosphide catalysts and a comparison to Pt(111)

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Publication details

The article was received on 15 Sep 2019, accepted on 18 Oct 2019 and first published on 18 Oct 2019


Article type: Paper
DOI: 10.1039/C9CP05094A
Phys. Chem. Chem. Phys., 2019,21, 24489-24498

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    Mechanisms for hydrogen evolution on transition metal phosphide catalysts and a comparison to Pt(111)

    C. Li, H. Gao, W. Wan and T. Mueller, Phys. Chem. Chem. Phys., 2019, 21, 24489
    DOI: 10.1039/C9CP05094A

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