Stable and robust single transition metal atom catalyst for CO2 reduction supported on defective WS2.

S-vacancy in WS 2 is the most stable anchoring site for single TM atoms adsorption, tune the electronic propeties of pristine WS 2 and exhibit excellent catalytic performance in CO 2 reduction reaction [Display omitted] • S-vacancy in WS 2 is the most stable anchoring site for single TM atoms adsorption. • S-vacancy in WS 2 tune the electronic properties of pristine WS 2. • CO 2 adsorbed strongly on TMs surface compared to other site and reaction performed on single atom surface. • Cu- and Co/S-vacancy WS 2 shows excellent performance in CO 2 reduction reaction compared to other studied system. Under mild conditions, carbon dioxide reduction reactions (CO 2 RRs) retain a tremendous complexity in effective CO 2 activation on metal based catalysts. Single-atom catalysts are only effective if all the isolated metal centers on the support interact in the same way. However, the support often has different topologies and defects, which can lead to a lack of homogeneity. In this study, we anchored Co, Cu, Ni, Pt, and Pd on a WS 2 nanosheet as a single-atom catalyst support for the activation and reduction of CO 2. The results showed that S-vacancies in WS 2 nanosheets are good sites for depositing single metal atoms and that WS 2 nanosheets with a well-distributed distribution of S-vacancies are good substrates for anchoring single metal atoms. The addition of S-vacancies and single metal atoms to WS 2 changes its electronic structure and reduces the band gap value from 1.98 eV to 1.17, 1.19, 1.45 and 1.42 eV respectively. Additionally, the Cu- and Co/S-vacancy WS 2 system showed good activity for the reduction of CO 2 to formic acid and CO, making it effective single-atom catalyst with low energy consumption and high stability for the activation and reduction of CO 2 to valuable products. [ABSTRACT FROM AUTHOR]