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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2509.13155 |
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| _version_ | 1866916023558471680 |
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| author | Facundes, Augusto Dorini, Thiago T. von Zuben, Theodora W. San-Miguel, Miguel A. |
| author_facet | Facundes, Augusto Dorini, Thiago T. von Zuben, Theodora W. San-Miguel, Miguel A. |
| contents | Silver chromate ($\mathrm{Ag_{2}CrO_{4}}$) has attracted considerable attention in recent years due to its promising photocatalytic performance, which strongly depends on the crystallographic orientation of its exposed surfaces. A detailed understanding of the structural stability of these surfaces under realistic conditions is therefore essential for advancing its applications. In this work, we combine density functional theory (DFT) with first-principles atomistic thermodynamics to systematically investigate the stability of multiple surface orientations and terminations of $\mathrm{Ag_{2}CrO_{4}}$. The surface Gibbs free energy was evaluated as a function of oxygen and silver chemical potentials, enabling the construction of stability trends under non-vacuum environments. Our results reveal that the degree of coordination of surface chromium-oxygen clusters plays a decisive role in determining surface stability. Furthermore, Wulff constructions predict morphology evolution as a function of external conditions, allowing us to identify the atomic structures of the exposed facets in the equilibrium crystal shape. These insights provide a fundamental framework for understanding surface-dependent photocatalytic activity in $\mathrm{Ag_{2}CrO_{4}}$ and related silver-based oxides. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_13155 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Understanding oxide surface stability: Theoretical insights from silver chromate Facundes, Augusto Dorini, Thiago T. von Zuben, Theodora W. San-Miguel, Miguel A. Materials Science Silver chromate ($\mathrm{Ag_{2}CrO_{4}}$) has attracted considerable attention in recent years due to its promising photocatalytic performance, which strongly depends on the crystallographic orientation of its exposed surfaces. A detailed understanding of the structural stability of these surfaces under realistic conditions is therefore essential for advancing its applications. In this work, we combine density functional theory (DFT) with first-principles atomistic thermodynamics to systematically investigate the stability of multiple surface orientations and terminations of $\mathrm{Ag_{2}CrO_{4}}$. The surface Gibbs free energy was evaluated as a function of oxygen and silver chemical potentials, enabling the construction of stability trends under non-vacuum environments. Our results reveal that the degree of coordination of surface chromium-oxygen clusters plays a decisive role in determining surface stability. Furthermore, Wulff constructions predict morphology evolution as a function of external conditions, allowing us to identify the atomic structures of the exposed facets in the equilibrium crystal shape. These insights provide a fundamental framework for understanding surface-dependent photocatalytic activity in $\mathrm{Ag_{2}CrO_{4}}$ and related silver-based oxides. |
| title | Understanding oxide surface stability: Theoretical insights from silver chromate |
| topic | Materials Science |
| url | https://arxiv.org/abs/2509.13155 |