Investigation of Possible Mechanisms of CO2 Reduction Reaction on Ni Doped Carbon Nanocage and Ni Doped Silicon Nanocage as Effective Catalysts

• Published in: SILICON Vol. 15; no. 17; pp. 7639 - 7646
• Main Authors: Li, XiLan, Wang, Jing, Wei, XiaoLi
• Format: Journal Article
• Language: English
• Published: Dordrecht Springer Netherlands 01.11.2023; Springer Nature B.V
• Subjects: Carbon dioxide; Catalysts; Chemical reduction; Chemistry; Chemistry and Materials Science; Energy; Environmental Chemistry; Fullerenes; Inorganic Chemistry; Lasers; Materials Science; Methane; Optical Devices; Optics; Photonics; Polymer Sciences; Silicon; Zeolites; Fullerene; Metal adoption; reduction reaction; Nanostructures; CO; Catalyst; Mechanism
• ISSN: 1876-990X; 1876-9918
• DOI: 10.1007/s12633-023-02617-x

Here, the possible mechanisms for CO 2 reduction reaction to produce the CO, CH 4 , HCOOH, HCHO and CH 3 OH species on surfaces of carbon and silicon Fullerenes (C 50 and Si 50 ) as catalysts are studied by theoretical and computational models. The calculated overpotential of CO 2 reduction reaction on Ni-C 50 and Ni-Si 50 Fullerenes are lower than corresponding values on various metal catalysts, significantly. Results shown that rate limiting step for CH 4 production on Ni-C 50 and Ni-Si 50 Fullerenes is the Fullerene-*CO → Fullerene-*CHO. Results indicated that the Ni-Si 50 Fullerene has more negative ΔG reaction values than Ni-C 50 Fullerenes to CH 4 production , significantly. The calculated overpotential for CH 4 and CH 3 OH production are lower than HCOOH and HCHO creation on Ni-C 50 and Ni-Si 50 Fullerenes. The Ni-C 50 and Ni-Si 50 Fullerenes can catalyze the processes of CO 2 reduction reaction through possible mechanisms by theoretical and computational models.