Silicon and Carbon nanocages as catalysts of CO 2 reduction reaction

In this study, the catalytic abilities of on Ni-C 50 and Ni-Si 50 nanocages for CO 2 reduction reaction to CO, CH 4 , HCOOH, HCHO and CH 3 OH creation are examined by theoretical methods. The possible mechanisms for CO 2 reduction reaction are examined and ΔG reaction of reaction steps to produce the CO, CH 4 , HCOOH, HCHO and CH 3 OH on Ni-C 50 and Ni-Si 50 nanocages are calculated. Results indicated that, the rate limiting step for CH 4 and CH 3 OH production is the nanocage-*CO → nanocage-*CHO on Ni-C 50 and Ni-Si 50 nanocages. Results shown that the overpotential of CO 2 reduction reaction on Ni-C 50 and Ni-Si 50 nanocages are lower than various metal catalysts. It can be concluded that the Ni-Si 50 nanocage has more negative ΔG reaction values and lower free barrier energy than Ni-C 50 nanocage to process the reaction steps of CO 2 reduction. Results demonstrated that the overpotential for CH 4 and CH 3 OH production are lower than HCOOH and HCHO creation on Ni-C 50 and Ni-Si 50 nanocages. Finally, the Ni-C 50 and Ni-Si 50 nanocages are proposed as novel catalysts for CO 2 reduction reaction to produce the CO, CH 4 , HCOOH, HCHO and CH 3 OH species.