Issue 1, 2023

Theoretical insight into the relevance between the oxidation states of CeO2 supported Pt4+/2+/1+/0/2− and their HER performance

Abstract

The oxidation states (OSs) of Pt catalysts play a key role in the hydrogen evolution reaction (HER), which has become a focus in recent years. As for Pt/CeO2 catalysts, we have systematically explored the effect of Pt4+/2+/1+/0/2− OSs on the HER. H atoms could not adsorb on the Pt4+ and Pt4c2+ sites, and they prefer to locate on the adjacent O atoms (labeled as Pt4+–O and Pt4c2+–O). As for the other OSs, the adsorption ability of H atoms follows the order Pt0 > Pt3c2+ > Pt1+ > Pt2−. The electron-enriched Pt2− is the most suitable oxidation state for the HER, no matter the reaction mechanism, which is the Volmer–Heyrovsky or Volmer–Tafel mechanism. The Pt OSs would greatly affect the electronic structures of Pt catalysts, which will further impact their overall catalytic properties. Our study could shed light on the research of Pt-based catalysts for the HER.

Graphical abstract: Theoretical insight into the relevance between the oxidation states of CeO2 supported Pt4+/2+/1+/0/2− and their HER performance

Supplementary files

Article information

Article type
Communication
Submitted
08 sep. 2022
Accepted
17 nov. 2022
First published
17 nov. 2022

CrystEngComm, 2023,25, 40-47

Theoretical insight into the relevance between the oxidation states of CeO2 supported Pt4+/2+/1+/0/2− and their HER performance

H. Liu, C. Liu, C. Ma, D. Hong, Z. Fang, H. Zhao, T. Wu and Y. Zhang, CrystEngComm, 2023, 25, 40 DOI: 10.1039/D2CE01246D

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