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The mechanism for CO₂ reduction over Fe-modified Cu(100) surfaces with thermodynamics and kinetics: a DFT study.

ABSTRACT: The adsorption, activation and reduction of CO₂ over Fe _x /Cu(100) (x = 1-9) surfaces were examined by density functional theory. The most stable structure of CO₂ adsorption on the Fe _x /Cu(100) surface was realized. The electronic structure analysis showed that the doped Fe improved the adsorption, activation and reduction of CO₂ on the pure Cu(100) surface. From the perspective of thermodynamics and kinetics, the Fe₄/Cu(100) surface acted as a potential catalyst to decompose CO₂ into CO with a barrier of 32.8 kJ mol^-1. Meanwhile, the first principle molecular dynamics (FPMD) analysis indicated that the decomposition of the C-O1 bond of CO₂ on the Fe₄/Cu(100) surface was only observed from 350 K to 450 K under a CO₂ partial pressure from 0 atm to 10 atm. Furthermore, the results of FPMD analysis revealed that CO₂ would rather decompose than hydrogenate when CO₂ and H co-adsorbed on the Fe₄/Cu(100) surface.

SUBMITTER: Qiu M

PROVIDER: S-EPMC9056627 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature

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The mechanism for CO2 reduction over Fe-modified Cu(100) surfaces with thermodynamics and kinetics: a DFT study.

Qiu Mei M Li Yi Y Zhang Yongfan Y

RSC advances 20200901 54

The adsorption, activation and reduction of CO2 over Fe x /Cu(100) (x = 1-9) surfaces were examined by density functional theory. The most stable structure of CO2 adsorption on the Fe x /Cu(100) surface was realized. The electronic structure analysis showed that the doped Fe improved the adsorption, activation and reduction of CO2 on the pure Cu(100) surface. From the perspective of thermodynamics and kinetics, the Fe<su ...[more]

PMID: 35516500

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