CO Oxidation at SnO2/Pt3Sn(111) Interfaces

Matthias Vandichel

doi:10.1007/s11244-018-1044-9

CO Oxidation at SnO2/Pt3Sn(111) Interfaces

Matthias Vandichel

Department of Chemical Sciences

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

Abstract

Segregation induced formation of oxide/metal interfaces can significantly influence the catalytic activity of alloy nanoparticles. One example is Pt ₃Sn 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 Pt ₃Sn(111) supported SnO ₂ and (SnO ₂) ₃, representing the initial state of segregation. The results are compared to CO oxidation at an interface between bulk-like SnO ₂ and Pt ₃Sn(111). The barrier for CO oxidation via a Mars–van Krevelen mechanism is found to be lower on SnO ₂ and (SnO ₂) ₃ as compared to the bulk-like model. However, the regeneration of the finite systems is associated with higher barriers for O ₂ 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)	-
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

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title = "CO Oxidation at SnO2/Pt3Sn(111) Interfaces",

abstract = "Segregation induced formation of oxide/metal interfaces can significantly influence the catalytic activity of alloy nanoparticles. One example is Pt 3Sn 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 Pt 3Sn(111) supported SnO 2 and (SnO 2) 3, representing the initial state of segregation. The results are compared to CO oxidation at an interface between bulk-like SnO 2 and Pt 3Sn(111). The barrier for CO oxidation via a Mars–van Krevelen mechanism is found to be lower on SnO 2 and (SnO 2) 3 as compared to the bulk-like model. However, the regeneration of the finite systems is associated with higher barriers for O 2 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.].",

author = "Matthias Vandichel",

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T1 - CO Oxidation at SnO2/Pt3Sn(111) Interfaces

AU - Vandichel, Matthias

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N2 - Segregation induced formation of oxide/metal interfaces can significantly influence the catalytic activity of alloy nanoparticles. One example is Pt 3Sn 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 Pt 3Sn(111) supported SnO 2 and (SnO 2) 3, representing the initial state of segregation. The results are compared to CO oxidation at an interface between bulk-like SnO 2 and Pt 3Sn(111). The barrier for CO oxidation via a Mars–van Krevelen mechanism is found to be lower on SnO 2 and (SnO 2) 3 as compared to the bulk-like model. However, the regeneration of the finite systems is associated with higher barriers for O 2 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 Pt 3Sn 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 Pt 3Sn(111) supported SnO 2 and (SnO 2) 3, representing the initial state of segregation. The results are compared to CO oxidation at an interface between bulk-like SnO 2 and Pt 3Sn(111). The barrier for CO oxidation via a Mars–van Krevelen mechanism is found to be lower on SnO 2 and (SnO 2) 3 as compared to the bulk-like model. However, the regeneration of the finite systems is associated with higher barriers for O 2 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.].

U2 - 10.1007/s11244-018-1044-9

DO - 10.1007/s11244-018-1044-9

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CO Oxidation at SnO2/Pt3Sn(111) Interfaces

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