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Ab-initio investigation of transition metal dichalcogenides for the hydrogenation of carbon dioxide to methanol

2 Apr 2025arXiv:2504.01568links table onlyarchive 2025-07-28

Avaneesh Balasubramanian, Pawan Kumar Jha, Kaustubh Kaluskar, Sharan Shetty, Gopalakrishnan Sai Gautam

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We computationally investigate the catalytic potential of MoSe₂, WS₂, and WSe₂ nanoribbons and nanosheets for the partial hydrogenation of CO₂ to methanol by comparing their electronic, adsorption, and defect properties to MoS₂, a known thermo-catalyst. We identify Se-deficient MoSe₂ (followed by WSe₂) nanosheets to be favorable for selective methanol formation.

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