Ab-initio investigation of transition metal dichalcogenides for the hydrogenation of carbon dioxide to methanol
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arXiv
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| Auteurs principaux: | , , , , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866910901740765184 |
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| author | Balasubramanian, Avaneesh Jha, Pawan Kumar Kaluskar, Kaustubh Shetty, Sharan Gautam, Gopalakrishnan Sai |
| author_facet | Balasubramanian, Avaneesh Jha, Pawan Kumar Kaluskar, Kaustubh Shetty, Sharan Gautam, Gopalakrishnan Sai |
| contents | We computationally investigate the catalytic potential of MoSe$_2$, WS$_2$, and WSe$_2$ nanoribbons and nanosheets for the partial hydrogenation of CO$_2$ to methanol by comparing their electronic, adsorption, and defect properties to MoS$_2$, a known thermo-catalyst. We identify Se-deficient MoSe$_2$ (followed by WSe$_2$) nanosheets to be favorable for selective methanol formation. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2504_01568 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Ab-initio investigation of transition metal dichalcogenides for the hydrogenation of carbon dioxide to methanol Balasubramanian, Avaneesh Jha, Pawan Kumar Kaluskar, Kaustubh Shetty, Sharan Gautam, Gopalakrishnan Sai Materials Science We computationally investigate the catalytic potential of MoSe$_2$, WS$_2$, and WSe$_2$ nanoribbons and nanosheets for the partial hydrogenation of CO$_2$ to methanol by comparing their electronic, adsorption, and defect properties to MoS$_2$, a known thermo-catalyst. We identify Se-deficient MoSe$_2$ (followed by WSe$_2$) nanosheets to be favorable for selective methanol formation. |
| title | Ab-initio investigation of transition metal dichalcogenides for the hydrogenation of carbon dioxide to methanol |
| topic | Materials Science |
| url | https://arxiv.org/abs/2504.01568 |