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Updated: Jun 11, 2025

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Promoting effect of CO2 on NiCr oxidation: Atomistic origins based on first principles
Jianmin Chen1, Zifeng Gao1, Wenzhuo Gong1
1School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China.
Abstract:
The adsorption and dissociation of CO2 on both perfect and oxygen-deficient α-Cr2O3 (0001) surfaces, alongside the subsequent incorporation of the resulting C into the oxide lattice and its impact on oxide growth, are investigated using first-principles calculations. Our findings reveal that oxygen vacancies significantly enhance CO2 adsorption and promote its stepwise decomposition into C and O atoms. The resulting C can spontaneously dissolve into the oxide lattice through the oxygen vacancies. The presence of bulk dissolved C in the Cr2O3 lattice substantially enhances the formation, migration, and clustering of oxygen vacancies in the bulk. These results provide an atomic-level understanding of how CO2 accelerates the oxidation of chromia-forming alloys, offering microscopic insights for controlling oxide growth and mitigating oxidation-induced degradation of high-temperature alloys.
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