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. 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. Gracia
, J.W. Niemantsverdriet

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

18 Citations (Scopus)

156 Downloads (Pure)

Abstract

We calculate the energetics of CO oxidation on extended surfaces of particular structures chosen to maximize their reactivity towards either O2 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	8
Journal	Topics in Catalysis
Volume	54
Issue number	5-7
DOIs	https://doi.org/10.1007/s11244-011-9672-3
Publication status	Published - 2011

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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 O2 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.",

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AU - Hussain, A.

AU - Muller, A.J.

AU - Nieuwenhuys, B.E.

AU - Gracia, J.

AU - Niemantsverdriet, J.W.

PY - 2011

Y1 - 2011

N2 - We calculate the energetics of CO oxidation on extended surfaces of particular structures chosen to maximize their reactivity towards either O2 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 O2 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.

U2 - 10.1007/s11244-011-9672-3

DO - 10.1007/s11244-011-9672-3

M3 - Article

SN - 1022-5528

VL - 54

SP - 415

EP - 423

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

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