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

Xuan Chu, David Santos-Carballal*, Nora H. de Leeuw*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

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.

Original languageEnglish
Pages (from-to)28628-28642
Number of pages15
JournalPhysical Chemistry Chemical Physics
Volume26
Issue number45
DOIs
Publication statusPublished - 7 Dec 2024

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