Catalytic CO oxidation reaction over Fe anchored Silicene: Mechanism and key factors

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2025-02-01 DOI:10.1016/j.cplett.2025.141929

Rong Chen, Guang Yuan Ren, Bin Huang, Zhi Bin Zhang

引用次数: 0

Abstract

The CO catalytic oxide reaction is a critical reaction in environmental science. Herein, the mechanism of CO oxidation on Fe@silicene was investigated by first-principles calculations. The negatively charged Fe atom in Fe@silicene can adsorb O₂ molecules firstly, influencing subsequent CO adsorption. Reaction energy diagrams for CO oxidation were then constructed by AM and CMM mechanisms. Based on electron charge and kinetic energy analyses, the mechanism of CO oxidation is determined by the adsorption energies of O₂ and CO, as well as the electronic structures of Fe@silicene. Further discussion shows both mechanisms contribute to the overall reactivity.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.