Investigating the role of transition metals of Zn, Fe and Cu and the basis of single and double-cavity defective graphenes in the regeneration of CO2 gas
MOLECULAR PHYSICS(2024)
摘要
Scientists have always been interested in designing catalysts for the recovery of CO2 gas. This article focuses on the use of mono-atomic catalysts, specifically examining the impact of metal M (Fe, Cu and Zn), as well as changes to the base structure of single-cavity (SV1G and SV2G) and double-cavity defective graphenes. According to this study, the transfer of an electron to a linear CO2 molecule is undesirable, but some nanocatalysts have the ability to adsorb CO2 in a curved manner. Maximum CO2 adsorption energy was observed in Fe@SV1G, Fe@SV2G, Fe@DV1G, Fe@DV2G and Cu@DV1G nanosheets (-0.269, -0.269, -1.241, -0.924 and -0.733 eV, respectively) which shows that these nanostructures have a significant interaction and stronger chemical adsorption with the CO2 molecule and they have the ability to activate CO2 to reduce it. Furthermore, the energy gap changes (Delta E-g = 24.64%) demonstrate that CO2 can be detected by the Zn@SV2G nanostructure. So the utilisation of mono-atomic catalysts, along with the influence of metal M (Fe, Cu and Zn) and modification of defective graphene base, presents endless possibilities for the development of novel catalysts that exhibit high selectivity and efficiency in reducing CO2.
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关键词
Mono-atomic catalysts,transition metals,CO2 reduction,density functional theory (DFT)
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