Synergy of TM-based dual-atom catalysts supported by B,N-doped biphenylene for carbon dioxide reduction reaction.

The scaling relationship and improvement of the catalytic performance of Fe, Mn, Cu, Ti, and Cr containing heteronuclear dual-atom catalysts supported by B,N-doped biphenylene (BPN) is presented. Figure 1: To simplify, the protons and electrons (H + + e −) in the primary reactions are removed. Included are the probable intermediates in CO 2 RR on TM-BPN via the four basic processes of CO 2 chemisorption, CO 2 activation, chemical synthesis, and product desorption respectively. The gas is represented by g, and the liquid by l. [Display omitted] • The CO2 RR activity of 3d transition metal (TM) dual atoms decorated BPN were investigated. • The catalysts supported by B,N-doped biphenylene (BPN) at different doping sites. • The scaling relationship and improvement of the catalytic performance of Fe, Mn, Cu, Ti, and Cr are presented. The electrochemical carbon dioxide reduction reaction (CO 2 RR) provides an attractive approach to converting renewable electricity into fuels and feedstocks in the form of chemical bonds. The CO 2 RR activity of 3d transition metal (TM) atoms decorated BPN with substitutional doping is investigated. The structural and chemical factors supporting the reduction of CO 2 to CO and increasing the reaction activity are also discussed. The calculated results indicate that TM atoms on BPN exhibit adequate electrochemical stability. The scaling relationship and improvement of the catalytic performance of Fe, Mn, Cu, Ti, and Cr-containing heteronuclear dual-atom catalysts supported by B,Ndoped biphenylene (BPN) are also presented. Among these configurations, N-CuTi having a G *COOH -*CO of −2.832 eV, is found to demonstrate the most effective CO 2 RR electrocatalysis performance.Three high-activity heteronuclear dual-atom catalysts surpass the lowest theoretical overpotential. [ABSTRACT FROM AUTHOR]