Xuan Chu, David Santos-Carballal, Nora Henriette De Leeuw
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Water adsorption at the (010) and (101) surfaces of CuWO4
Copper tungstate (CuWO4) has attracted significant attention over the past two decades due to its performance as an electro-photocatalyst for water splitting, with many studies focusing on its structural, electronic, and the redox properties. 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. The charge transfer for each mode of adsorption was calculated after optimization. Adsorption of multiple water molecules was simulated based on the single water adsorption system. We have calculated the electronic properties, Bader atomic charges, adsorption energies, surface free energies, work functions, and band gaps at each coverage of H2O on both surfaces. The surface phase diagrams as a function of the temperature and partial pressure of H2O were also configured 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.
期刊介绍:
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions.
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