CO2 reduction reaction on Sc-doped nanocages as catalysts

Context The catalytic ability of Sc-doped C 46 and Sc-doped Al 23 P 23 as catalysts of CO 2 -RR to create the CH 4 and CH 3 OH is investigated. The mechanisms of CO 2 -RR are examined by theoretical methods and Δ G reaction of reaction steps of CO 2 -RR mechanisms are calculated. The overpotential of CH 4 and CH 3 OH production on Sc-doped C 46 and Sc-doped Al 23 P 23 is calculated. The Sc atoms of Sc-doped C 46 and Sc-doped Al 23 P 23 can adsorb the CO 2 molecule as the first step of CO 2 -RR. The CH 4 is produced from hydrogenation of *CH 3 O and the *CO → *CHO reaction step is the rate limiting step for CH 4 production. The CH 3 OH can be formed on Sc-doped C 46 and Sc-doped Al 23 P 23 by *CO → *CHO → *CH 2 O → *CH 3 O → CH 3 OH mechanism and HCOOH → *CHO → *CH 2 O → *CH 3 O → CH 3 OH mechanism. The Sc-C 46 and Sc-Al 23 P 23 can catalyze the CO 2 -RR to produce the CH 4 and CH 3 OH by acceptable mechanisms. Methods Here, the structures are optimized by PW91PW91/6-311+G (2d, 2p) and M06-2X/cc-pVQZ methods in GAMESS software. The frequencies of nanocages and their complexes with species of CO 2 -RR are investigated by mentioned methods. The transition state of each reaction step of CO 2 -RR is searched by Berny method to find the CO 2 -RR intermediates. The ∆ E adsorption of intermediates of CO 2 -RR on surfaces of nanocages is calculated and the ∆ G reaction of reaction steps of CO 2 -RR is calculated.