1. Density functional theory study of CO2 reduction to CH3OH on the surfaces of metal (Cu, Ni, and Mn)-doped carbon nanotubes.
- Author
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Xu, Xuefeng, Yan, Hao, Dai, Decai, and Ebadi, Abdol Ghaffar
- Subjects
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DENSITY functional theory , *CATALYSTS , *METALLIC surfaces , *METAL catalysts , *CARBON dioxide reduction , *CARBON nanotubes , *CARBON dioxide - Abstract
The reduction reaction of carbon dioxide (RR -CO 2) to CH 3 OH using metal catalysts can reduce the energy required by this process. In this study, we investigated the RR -CO 2 mechanisms with Cu-, Ni-, and Mn-doped carbon nanotubes (CNTs). The substitutional (doping with carbon atom) positions in CNTs are suitable sites for adsorbing Cu, Ni, and Mn metals. The reaction paths to the RR -CO 2 were investigated in the gas and solvent phases. The results demonstrated that the overpotential values with Cu-, Ni-, and Mn-doped CNT(8, 0) and CNT(6, 6) catalysts in the gas and solvent phases were lower than that obtained with metal catalysts in previous studies (−1.116 V). Thus, metal-doped CNT(8, 0) and CNT(6, 6) catalysts with low overpotentials could be applied in the RR -CO 2. • Potential of nano-structures to RR- CO 2 is examined. • Possible reaction mechanisms for CO 2 reduction to CH 3 OH are investigated. • Over potential of RR- CO 2 on nano-structures are lower than metal catalysts. • Nano-structures are proposed as efficient catalysts for RR- CO 2. [ABSTRACT FROM AUTHOR]
- Published
- 2022
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