Investigation of Possible Mechanisms of CO2 Reduction Reaction on Ni Doped Carbon Nanocage and Ni Doped Silicon Nanocage as Effective Catalysts
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...
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Published in | SILICON Vol. 15; no. 17; pp. 7639 - 7646 |
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Main Authors | , , |
Format | Journal Article |
Language | English |
Published |
Dordrecht
Springer Netherlands
01.11.2023
Springer Nature B.V |
Subjects | |
Online Access | Get full text |
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Summary: | 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. |
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ISSN: | 1876-990X 1876-9918 |
DOI: | 10.1007/s12633-023-02617-x |