Chu, X., Santos-Carballal, D. orcid.org/0000-0002-3199-9588 and de Leeuw, N.H. orcid.org/0000-0002-8271-0545 (Cover date: 28 September 2023) Exploring the Redox Properties of the Low-Miller Index Surfaces of Copper Tungstate (CuWO<sub>4</sub>): Evaluating the Impact of the Environmental Conditions on the Water Splitting and Carbon Dioxide Reduction Processes. The Journal of Physical Chemistry C, 127 (38). pp. 18944-18961. ISSN 1932-7447
Abstract
Photocatalysis has gained significant attention and interest as an environmentally friendly and sustainable approach to the production of hydrogen through water splitting and the reduction and conversion of CO2. Copper tungstate (CuWO4) is a highly promising candidate for these applications owing to its appropriate bandgap and superior stability under different conditions. However, the redox behavior of the CuWO4 surfaces under different environments and their impact on the morphology of the material nanoparticles, as well as the electronic properties, remain poorly understood. In this study, we have employed density functional theory calculations to investigate the properties of the bulk and pristine surfaces of CuWO4 and how the latter are impacted by oxygen chemisorption under the conditions required for photocatalytic water splitting and carbon dioxide reduction processes. We have calculated the lattice parameters and electronic properties of the bulk phase, as well as the surface energies of all possible nonpolar, stoichiometric, and symmetric terminations of the seven low-Miller index surfaces and found that the (010) and (110) facets are the thermodynamically most stable. The surface-phase diagrams were used to derive the equilibrium crystal morphologies, which show that the pristine (010) surface is prominent under synthesis and room conditions. Our crystal morphologies suggest that the partially oxidized (110) surface and the partially reduced (011) surface may play an important role in the photocatalytic splitting of water and CO2 conversion, respectively. Our results provide a comprehensive understanding of the CuWO4 surfaces under the conditions of important photocatalytic applications.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | Copyright © 2022 The Authors. Published by American Chemical Society. This publication is licensed under CC-BY 4.0. |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 04 Oct 2023 13:08 |
Last Modified: | 04 Oct 2023 13:08 |
Published Version: | https://pubs.acs.org/doi/10.1021/acs.jpcc.3c04413 |
Status: | Published |
Publisher: | American Chemical Society (ACS) |
Identification Number: | 10.1021/acs.jpcc.3c04413 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:203803 |