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

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

paper

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

arXiv:2504.01568

Abstract

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.