Converting CO₂ to formic acid by tuning quantum states in metal chalcogenide clusters.

ABSTRACT: The catalytic conversion of CO₂ into valuable chemicals is an effective strategy for reducing its adverse impact on the environment. In this work, the formation of formic acid via CO₂ hydrogenation on bare and ligated Ti₆Se₈ clusters is investigated with gradient-corrected density functional theory. It is shown that attaching suitable ligands (i.e., PMe₃, CO) to a metal-chalcogenide cluster transforms it into an effective donor/acceptor enabling it to serve as an efficient catalyst. Furthermore, by controlling the ratio of the attached donor/acceptor ligands, it is possible to predictably alter the barrier heights of the CO₂ hydrogenation reaction and, thereby, the rate of CO₂ conversion. Our calculation further r

SUBMITTER: Sengupta T 

PROVIDER: S-EPMC10027883 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature