Two gold surfaces and a cluster with remarkable reactivity for CO oxidation, a density functional theory study

A. Hussain; A. J. Muller; B. E. Nieuwenhuys; J. M. Gracia; J. W. Niemantsverdriet

doi:10.1007/s11244-011-9672-3

Two gold surfaces and a cluster with remarkable reactivity for CO oxidation, a density functional theory study

A. Hussain, A. J. Muller, B. E. Nieuwenhuys, J. M. Gracia, J. W. Niemantsverdriet

Chemical Sciences

Eindhoven University of Technology

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

18 Citations (Scopus)

Abstract

We calculate the energetics of CO oxidation on extended surfaces of particular structures chosen to maximize their reactivity towards either O ₂ dissociation, after which CO + O to CO₂ is a facile reaction, or to CO₂ from molecular O₂ and CO. We identified two configurations of Au atoms for which the energetics of these reactions are feasible. A site consisting of four Au atoms in a square geometry appears well suited for dissociating oxygen. A Au₃₈ cluster exposing this site provides the most favourable energetics for the CO oxidation.

Original language	English
Pages (from-to)	415-423
Number of pages	9
Journal	Topics in Catalysis
Volume	54
Issue number	5-7
DOIs	https://doi.org/10.1007/s11244-011-9672-3
Publication status	Published - Apr 2011

Keywords

Au clusters
CO oxidation
DFT
Gold
O adsorption
O dissociation

ASJC Scopus subject areas

Catalysis
General Chemistry

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10.1007/s11244-011-9672-3

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abstract = "We calculate the energetics of CO oxidation on extended surfaces of particular structures chosen to maximize their reactivity towards either O 2 dissociation, after which CO + O to CO2 is a facile reaction, or to CO2 from molecular O2 and CO. We identified two configurations of Au atoms for which the energetics of these reactions are feasible. A site consisting of four Au atoms in a square geometry appears well suited for dissociating oxygen. A Au38 cluster exposing this site provides the most favourable energetics for the CO oxidation.",

keywords = "Au clusters, CO oxidation, DFT, Gold, O adsorption, O dissociation",

author = "A. Hussain and Muller, {A. J.} and Nieuwenhuys, {B. E.} and Gracia, {J. M.} and Niemantsverdriet, {J. W.}",

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T1 - Two gold surfaces and a cluster with remarkable reactivity for CO oxidation, a density functional theory study

AU - Hussain, A.

AU - Muller, A. J.

AU - Nieuwenhuys, B. E.

AU - Gracia, J. M.

AU - Niemantsverdriet, J. W.

PY - 2011/4

Y1 - 2011/4

N2 - We calculate the energetics of CO oxidation on extended surfaces of particular structures chosen to maximize their reactivity towards either O 2 dissociation, after which CO + O to CO2 is a facile reaction, or to CO2 from molecular O2 and CO. We identified two configurations of Au atoms for which the energetics of these reactions are feasible. A site consisting of four Au atoms in a square geometry appears well suited for dissociating oxygen. A Au38 cluster exposing this site provides the most favourable energetics for the CO oxidation.

AB - We calculate the energetics of CO oxidation on extended surfaces of particular structures chosen to maximize their reactivity towards either O 2 dissociation, after which CO + O to CO2 is a facile reaction, or to CO2 from molecular O2 and CO. We identified two configurations of Au atoms for which the energetics of these reactions are feasible. A site consisting of four Au atoms in a square geometry appears well suited for dissociating oxygen. A Au38 cluster exposing this site provides the most favourable energetics for the CO oxidation.

KW - Au clusters

KW - CO oxidation

KW - DFT

KW - Gold

KW - O adsorption

KW - O dissociation

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SP - 415

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JO - Topics in Catalysis

JF - Topics in Catalysis

IS - 5-7

ER -

Two gold surfaces and a cluster with remarkable reactivity for CO oxidation, a density functional theory study

Abstract

Keywords

ASJC Scopus subject areas

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