Silicon and Carbon nanocages as catalysts of CO 2 reduction reaction

Abstract

Abstract In this study, the catalytic abilities of on Ni-C50 and Ni-Si50 nanocages for CO2 reduction reaction to CO, CH4, HCOOH, HCHO and CH3OH creation are examined by theoretical methods. The possible mechanisms for CO2 reduction reaction are examined and ΔGreaction of reaction steps to produce the CO, CH4, HCOOH, HCHO and CH3OH on Ni-C50 and Ni-Si50 nanocages are calculated. Results indicated that, the rate limiting step for CH4 and CH3OH production is the nanocage-*CO → nanocage-*CHO on Ni-C50 and Ni-Si50 nanocages. Results shown that the overpotential of CO2 reduction reaction on Ni-C50 and Ni-Si50 nanocages are lower than various metal catalysts. It can be concluded that the Ni-Si50 nanocage has more negative ΔGreaction values and lower free barrier energy than Ni-C50 nanocage to process the reaction steps of CO2 reduction. Results demonstrated that the overpotential for CH4 and CH3OH production are lower than HCOOH and HCHO creation on Ni-C50 and Ni-Si50 nanocages. Finally, the Ni-C50 and Ni-Si50 nanocages are proposed as novel catalysts for CO2 reduction reaction to produce the CO, CH4, HCOOH, HCHO and CH3OH species.