Insights into $CO_{2}$ activation on defective ZnS surfaces
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arXiv
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| Auteurs principaux: | , , , |
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| Format: | Preprint |
| Publié: |
2026
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| _version_ | 1866914265379635200 |
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| author | de Oliveira, P. R. A Venezuela, P. Stavale, F. Boscoboinik, J. A. |
| author_facet | de Oliveira, P. R. A Venezuela, P. Stavale, F. Boscoboinik, J. A. |
| contents | In this work, we investigate $CO_{2}$ activation on ZnS using Near Ambient-Pressure X-ray photoelectron spectroscopy measurements (NAP-XPS) and density functional theory calculations (DFT). Our NAP-XPS experiments reveal that $CO_{2}$ adsorbs onto a defective ZnS surface upon heating above $473 \ K$ in a $CO_{2}$ atmosphere (up to $0.55 \ mbar$). The $CO_{2}$ adsorption fingerprint is detectable even after cooling to room temperature under ultra-high vacuum. Our DFT calculations suggest that $CO_{2}$ adsorption is energetically favorable on ZnS surfaces containing zinc vacancies, highlighting defect sites as key adsorption centers. Additionally, oxygen adsorption on a defective ZnS surface is exothermic, in contrast to the endothermic behavior observed on a defect-free surface. These findings contribute to a deeper understanding of defect-driven surface reactivity and may inform ZnS-based catalyst's design for $CO_{2}$ capture and reutilization. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2601_13434 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Insights into $CO_{2}$ activation on defective ZnS surfaces de Oliveira, P. R. A Venezuela, P. Stavale, F. Boscoboinik, J. A. Materials Science Chemical Physics In this work, we investigate $CO_{2}$ activation on ZnS using Near Ambient-Pressure X-ray photoelectron spectroscopy measurements (NAP-XPS) and density functional theory calculations (DFT). Our NAP-XPS experiments reveal that $CO_{2}$ adsorbs onto a defective ZnS surface upon heating above $473 \ K$ in a $CO_{2}$ atmosphere (up to $0.55 \ mbar$). The $CO_{2}$ adsorption fingerprint is detectable even after cooling to room temperature under ultra-high vacuum. Our DFT calculations suggest that $CO_{2}$ adsorption is energetically favorable on ZnS surfaces containing zinc vacancies, highlighting defect sites as key adsorption centers. Additionally, oxygen adsorption on a defective ZnS surface is exothermic, in contrast to the endothermic behavior observed on a defect-free surface. These findings contribute to a deeper understanding of defect-driven surface reactivity and may inform ZnS-based catalyst's design for $CO_{2}$ capture and reutilization. |
| title | Insights into $CO_{2}$ activation on defective ZnS surfaces |
| topic | Materials Science Chemical Physics |
| url | https://arxiv.org/abs/2601.13434 |