CO Oxidation at SnO 2/Pt 3 Sn (111) Interfaces

Matthias Vandichel; Henrik Grönbeck

doi:10.1007/s11244-018-1044-9

CO Oxidation at SnO 2/Pt 3 Sn (111) Interfaces

Matthias Vandichel, Henrik Grönbeck

Department of Chemical Sciences

Chalmers University of Technology

Research output: Contribution to journal › Article

Abstract

Segregation induced formation of oxide/metal interfaces can significantly influence the catalytic activity of alloy nanoparticles. One example is Pt₃Sn nanoparticles, which are known to segregate into SnO_X and an Sn deficient alloy phase during typical operating conditions for CO oxidation. Here, we use density functional theory calculations to investigate CO oxidation over Pt₃Sn(111) supported SnO₂ and (SnO₂)₃, representing the initial state of segregation. The results are compared to CO oxidation at an interface between bulk-like SnO₂ and Pt₃Sn(111). The barrier for CO oxidation via a Mars–van Krevelen mechanism is found to be lower on SnO₂ and (SnO₂)₃ as compared to the bulk-like model. However, the regeneration of the finite systems is associated with higher barriers for O₂ dissociation which may become the rate limiting step in the low temperature regime where the metal surface can be assumed to be CO covered. Graphical Abstract: [Figure not available: see fulltext.].

Original language	English (Ireland)
Pages (from-to)	1458-1464
Number of pages	7
Journal	Topics in Catalysis
Volume	61
Issue number	14
DOIs	https://doi.org/10.1007/s11244-018-1044-9
Publication status	Published - 1 Sep 2018

Keywords

Bimetallic catalysts
CO oxidation
Heterogeneous catalysis
Metal oxides

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title = "CO Oxidation at SnO 2/Pt 3 Sn (111) Interfaces",

abstract = "Segregation induced formation of oxide/metal interfaces can significantly influence the catalytic activity of alloy nanoparticles. One example is Pt3Sn nanoparticles, which are known to segregate into SnOX and an Sn deficient alloy phase during typical operating conditions for CO oxidation. Here, we use density functional theory calculations to investigate CO oxidation over Pt3Sn(111) supported SnO2 and (SnO2)3, representing the initial state of segregation. The results are compared to CO oxidation at an interface between bulk-like SnO2 and Pt3Sn(111). The barrier for CO oxidation via a Mars–van Krevelen mechanism is found to be lower on SnO2 and (SnO2)3 as compared to the bulk-like model. However, the regeneration of the finite systems is associated with higher barriers for O2 dissociation which may become the rate limiting step in the low temperature regime where the metal surface can be assumed to be CO covered. Graphical Abstract: [Figure not available: see fulltext.].",

keywords = "Bimetallic catalysts, CO oxidation, Heterogeneous catalysis, Metal oxides",

author = "Matthias Vandichel and Henrik Gr{\"o}nbeck",

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doi = "10.1007/s11244-018-1044-9",

language = "English (Ireland)",

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T1 - CO Oxidation at SnO 2/Pt 3 Sn (111) Interfaces

AU - Vandichel, Matthias

AU - Grönbeck, Henrik

PY - 2018/9/1

Y1 - 2018/9/1

N2 - Segregation induced formation of oxide/metal interfaces can significantly influence the catalytic activity of alloy nanoparticles. One example is Pt3Sn nanoparticles, which are known to segregate into SnOX and an Sn deficient alloy phase during typical operating conditions for CO oxidation. Here, we use density functional theory calculations to investigate CO oxidation over Pt3Sn(111) supported SnO2 and (SnO2)3, representing the initial state of segregation. The results are compared to CO oxidation at an interface between bulk-like SnO2 and Pt3Sn(111). The barrier for CO oxidation via a Mars–van Krevelen mechanism is found to be lower on SnO2 and (SnO2)3 as compared to the bulk-like model. However, the regeneration of the finite systems is associated with higher barriers for O2 dissociation which may become the rate limiting step in the low temperature regime where the metal surface can be assumed to be CO covered. Graphical Abstract: [Figure not available: see fulltext.].

AB - Segregation induced formation of oxide/metal interfaces can significantly influence the catalytic activity of alloy nanoparticles. One example is Pt3Sn nanoparticles, which are known to segregate into SnOX and an Sn deficient alloy phase during typical operating conditions for CO oxidation. Here, we use density functional theory calculations to investigate CO oxidation over Pt3Sn(111) supported SnO2 and (SnO2)3, representing the initial state of segregation. The results are compared to CO oxidation at an interface between bulk-like SnO2 and Pt3Sn(111). The barrier for CO oxidation via a Mars–van Krevelen mechanism is found to be lower on SnO2 and (SnO2)3 as compared to the bulk-like model. However, the regeneration of the finite systems is associated with higher barriers for O2 dissociation which may become the rate limiting step in the low temperature regime where the metal surface can be assumed to be CO covered. Graphical Abstract: [Figure not available: see fulltext.].

KW - Bimetallic catalysts

KW - CO oxidation

KW - Heterogeneous catalysis

KW - Metal oxides

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CO Oxidation at SnO 2/Pt 3 Sn (111) Interfaces

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Keywords

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