The Journal of Physical Chemistry C· 2026Q1
A First-Principles Study of Surface-Dependent Synergy between H2O and O2 on Silver-Based Oxide Semiconductors
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- Q1SCImago
- 2026year
Short summary
Density functional theory reveals that coadsorbed H2O enhances O2 activation (key for reactive oxygen species generation) on specific silver-based oxide surfaces (Ag3PO4(110), β-Ag2MoO4(110), α-Ag2WO4(100)), but hinders it on others (β-Ag2MoO4(111), α-Ag2WO4(001)).
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Key points
- Coadsorbed H2O enhances O2 activation on Ag3PO4(110), β-Ag2MoO4(110), and α-Ag2WO4(100) surfaces.
- Coadsorbed H2O hinders O2 activation on β-Ag2MoO4(111) and α-Ag2WO4(001) surfaces.
- O–O bond weakening in O2 serves as the metric for activation enhancement.
- Surface-dependent behavior is supported by atomic site-specific electronic structure analyses.
AI-generated from the title and abstract; the full text is not read.
Abstract
Abstract Silver-based ternary oxides, including Ag3PO4, β-Ag2MoO4, and the α- and γ-Ag2WO4 polymorphs, are promising photocatalysts for generating reactive oxygen species (ROS). In this work, density functional theory calculations were employed to disclose the atomic site-specific electronic properties governing the activation of coadsorbed O2 and H2O molecules, a key step in ROS formation, at these semiconductor surfaces. We found that O2 activation, as characterized by O–O bond weakening, is enhanced by H2O coadsorption on Ag3PO4(110), β-Ag2MoO4(110), and α-Ag2WO4(100), whereas the opposite trend is observed on β-Ag2MoO4(111) and α-Ag2WO4(001). Electronic structure analyses corroborate this surface-dependent behavior. These results reconcile contrasting views on the role of H2O by demonstrating its critical dependence on surface structure and intrinsic reactivity, providing crucial insights for the rational design and optimization of Ag-based semiconductor photocatalysts through controlled surface exposure or humidity management.
The authors' abstract, as published at the source. The Journal of Physical Chemistry C, 2026 · DOI ↗
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Field: Renewable Energy, Sustainability and the Environment
Renewable Energy, Sustainability and the EnvironmentEnergy