Data-Driven Investigation of Tellurium-Containing Semiconductors for CO₂ Reduction: Trends in Adsorption and Scaling Relations.

ABSTRACT: Light-assisted conversion of CO₂ into liquid fuels is one of several possible approaches to combating the rise of carbon dioxide emissions. Unfortunately, there are currently no known materials that are efficient, selective, or active enough to facilitate the photocatalytic CO₂ reduction reaction (CO₂RR) at an industrial scale. In this work, we employ density functional theory to explore potential tellurium-containing photocathodes for the CO₂RR by observing trends in adsorption properties arising from over 350 *H, 200 *CO, and 110 *CHO surface-adsorbate structures spanning 39 surfaces of 11 materials. Our results reveal a scaling relationship between *CHO and *H chemisorption energies and charge transfer values, while the scaling relation (typic

SUBMITTER: Siron M 

PROVIDER: S-EPMC9377373 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature