Issue 45, 2024

Water adsorption at the (010) and (101) surfaces of CuWO4

Abstract

Copper tungstate (CuWO4) has attracted significant attention over the past two decades. However, the adsorption of water onto CuWO4, which plays a critical role in the photocatalytic water splitting process, has not been investigated in detail. In this study, we have employed density functional theory (DFT) calculations to investigate water adsorption onto the CuWO4 pristine (010) and reduced (101) surfaces. Surface phase diagrams as a function of temperature and partial pressure of H2O were also constructed to determine water coverage under particular environmental conditions. Our study provides a comprehensive understanding of the adsorption of water on the major CuWO4 surfaces, which is an important preliminary step in our investigation of photocatalytic water splitting over CuWO4.

Graphical abstract: Water adsorption at the (010) and (101) surfaces of CuWO4

Supplementary files

Article information

Article type
Paper
Submitted
08 Jul 2024
Accepted
07 Oki 2024
First published
08 Oki 2024
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2024,26, 28628-28642

Water adsorption at the (010) and (101) surfaces of CuWO4

X. Chu, D. Santos-Carballal and N. H. de Leeuw, Phys. Chem. Chem. Phys., 2024, 26, 28628 DOI: 10.1039/D4CP02699C

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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