CO氧化反应中sno2基单原子催化剂的理论筛选

IF 1.7 4区化学 Q4 CHEMISTRY, PHYSICAL

Reaction Kinetics, Mechanisms and Catalysis Pub Date : 2025-03-10 DOI:10.1007/s11144-025-02830-2

Wei Tan, Xuandong Li, Xin Li

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引用次数: 0

摘要

本文主要通过密度泛函理论（DFT）研究了在SnO2（110）表面修饰的单个过渡金属（TM）原子的性质，特别是CO催化氧化。分析表明，Hl位点是SnO2（110）表面的最佳吸附位点。负结合能（BEs）表明TM/SnO2单原子催化剂（SACs）是热力学稳定的。在所检测的催化剂中，Pt原子因其d带中心（εd）而引人注目，这有利于电荷转移，提高了其催化活性。此外，Pt/SnO2 SAC成功地促进了CO氧化过程，主要是通过Langmuir-Hinshelwood （L-H）机制，机理探索证实了这一点。这些发现加深了金属-载体相互作用的理论知识，并强调了sno2基SACs在CO氧化应用中的前景。

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Theoretical screening of SnO2-based single-atom catalysts for CO oxidation reaction

This work focuses on investigating the properties of single transition metal (TM) atoms decorated on SnO₂ (110) surface through density functional theory (DFT), specifically for CO catalytic oxidation. The analysis reveals that the H_l site offers the optimal adsorption site on SnO₂ (110) surface. The negative binding energies (BEs) suggest that TM/SnO₂ single-atom catalysts (SACs) are thermodynamically stable. Among the catalysts examined, the Pt atom stands out due to its d-band center (ε_d), which facilitates charge transfer and enhances its catalytic activity. Furthermore, the Pt/SnO₂ SAC successfully facilitates the CO oxidation process, primarily through the Langmuir–Hinshelwood (L–H) mechanism as demonstrated by mechanistic exploration. These findings deepen the theoretical knowledge of metal-support interactions and underscore the promise of SnO₂-based SACs in CO oxidation applications.

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来源期刊

Reaction Kinetics, Mechanisms and Catalysis CHEMISTRY, PHYSICAL-

CiteScore

3.30

自引率

5.60%

发文量

201

审稿时长

2.8 months

期刊介绍： Reaction Kinetics, Mechanisms and Catalysis is a medium for original contributions in the following fields: -kinetics of homogeneous reactions in gas, liquid and solid phase; -Homogeneous catalysis; -Heterogeneous catalysis; -Adsorption in heterogeneous catalysis; -Transport processes related to reaction kinetics and catalysis; -Preparation and study of catalysts; -Reactors and apparatus. Reaction Kinetics, Mechanisms and Catalysis was formerly published under the title Reaction Kinetics and Catalysis Letters.