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

Wei Tan; Xuandong Li; Xin Li

doi:10.1007/s11144-025-02830-2

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

Wei Tan
, Xuandong Li
, Xin Li^*

^*Corresponding author for this work

School of Chemistry and Chemical Engineering, Harbin Institute of Technology

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English
Pages (from-to)	2653-2669
Number of pages	17
Journal	Reaction Kinetics, Mechanisms and Catalysis
Volume	138
Issue number	4
DOIs	https://doi.org/10.1007/s11144-025-02830-2
State	Published - Aug 2025
Externally published	Yes

Keywords

CO oxidation
DFT
SAC
SnO

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10.1007/s11144-025-02830-2

Cite this

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title = "Theoretical screening of SnO2-based single-atom catalysts for CO oxidation reaction",

abstract = "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 Hl 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 (εd), 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.",

keywords = "CO oxidation, DFT, SAC, SnO",

author = "Wei Tan and Xuandong Li and Xin Li",

note = "Publisher Copyright: {\textcopyright} Akad{\'e}miai Kiad{\'o} Zrt 2025.",

year = "2025",

month = aug,

doi = "10.1007/s11144-025-02830-2",

language = "英语",

volume = "138",

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journal = "Reaction Kinetics, Mechanisms and Catalysis",

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TY - JOUR

T1 - Theoretical screening of SnO2-based single-atom catalysts for CO oxidation reaction

AU - Tan, Wei

AU - Li, Xuandong

AU - Li, Xin

N1 - Publisher Copyright: © Akadémiai Kiadó Zrt 2025.

PY - 2025/8

Y1 - 2025/8

N2 - 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 Hl 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 (εd), 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.

AB - 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 Hl 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 (εd), 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.

KW - CO oxidation

KW - DFT

KW - SAC

KW - SnO

UR - https://www.scopus.com/pages/publications/86000652249

U2 - 10.1007/s11144-025-02830-2

DO - 10.1007/s11144-025-02830-2

M3 - 文章

AN - SCOPUS:86000652249

SN - 1878-5190

VL - 138

SP - 2653

EP - 2669

JO - Reaction Kinetics, Mechanisms and Catalysis

JF - Reaction Kinetics, Mechanisms and Catalysis

IS - 4

ER -

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

Abstract

Keywords

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