Zn and Cu doped Si-, C-, BP- and AlP-nanocages and nanotubes as catalysts for processes of CO ₂ reduction reaction

Abstract Here, the capacities of Zn–Si 72 , Zn–C 72 , Zn–B 36 P 36 , Cu–C 84 and Cu–Al 42 P 42 nanocages and Zn-CNT (8, 0), Cu-CNT (10, 0), Cu-AlPNT (10, 0) and Zn-BPNT (8, 0) as catalysts for CO 2 -RR have been examined. The E adoption and E formation of Zn–Si 72 , Zn–C 72 , Zn–B 36 P 36 , Cu–C 84 and Cu–Al 42 P 42 nanocages and Zn-CNT (8, 0), Cu-CNT (10, 0), Cu-AlPNT (10, 0) and Zn-BPNT (8, 0) are negative and acceptable values. The adsorption of HCOOH, CO, HCOH, CH 3 OH and CH 4 as important products of CO 2 reduction on Zn–Si 72 , Zn–C 72 , Zn–B 36 P 36 , Cu–C 84 and Cu–Al 42 P 42 nanocages and Zn-CNT (8, 0), Cu-CNT (10, 0), Cu-AlPNT (10, 0) and Zn-BPNT (8, 0) are examined. The reaction steps of pathway 1: *CO 2 → *COOH → *CO → *CHO → *CH 2 O → *CH 3 O → CH 3 OH and pathway 4: *CO 2 → *COOH → *CO → *CHO → *CH 2 O → *CH 3 O → *O + CH 4 as acceptable pathways for CO 2 -RR on catalysts are investigated by theoretical methods. The over-potential of the CO 2 reduction reaction on Zn–Si 72 , Zn–C 72 , Zn–B 36 P 36 , Cu–C 84 and Cu–Al 42 P 42 nanocages and Zn-CNT (8, 0), Cu-CNT (10, 0), Cu-AlPNT (10, 0) and Zn-BPNT (8, 0) are 0.334, 0.340, 0.329, 0.365, 0.354, 0.329, 0.329, 0.319 and 0.297 V. The Zn–Si 72 , Zn–B 36 P 36 , Cu-AlPNT (10, 0) and Zn-BPNT (8, 0) can be catalyzed the CO 2 -RR with high performances by this mechanism: *OCO → *OCHO → *OCHOH → *OCH 2 *OH → *OCH 2 → *OCH 3 → *OHCH 3 → *OH + CH 4 .