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

Xuan Chu; David Santos-Carballal; Nora H. de Leeuw

doi:10.1039/d4cp02699c

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

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

^*Corresponding author for this work

University of Leeds

Research output: Contribution to journal › Article › Academic › peer-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 language	English
Pages (from-to)	28628-28642
Number of pages	15
Journal	Physical Chemistry Chemical Physics
Volume	26
Issue number	45
DOIs	https://doi.org/10.1039/d4cp02699c
Publication status	Published - 7 Dec 2024

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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.",

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AB - 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.

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

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