NDLI: Adsorption of oxygen and CO oxidation on Au/anatase(001) catalysts. A DFT+U study

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Adsorption of oxygen and CO oxidation on Au/anatase(001) catalysts. A DFT+U study

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Back cover

New Journal of Chemistry Vol - 41 Issue - 4

New Journal of Chemistry Vol - 41 Issue - 3

New Journal of Chemistry Vol - 41 Issue - 2

New Journal of Chemistry Vol - 41 Issue - 1

New Journal of Chemistry Vol -39

New Journal of Chemistry Vol -29

New Journal of Chemistry Vol -0

Adsorption of oxygen and CO oxidation on Au/anatase(001) catalysts. A DFT+U study

Content Provider	Royal Society of Chemistry (RSC)
Author	Antunes, Florence P. Novais Saqlain, Muhammad Adnan Hussain, Akhtar Siddiq, Muhammad Leitão, Alexandre A.
Copyright Year	2017
Abstract	DFT calculations were performed to probe CO oxidation over Au/TiO2 catalysts by adsorbed oxygen. Adsorption dynamics of the O2 molecule like geometric properties, binding energy, electronic structure and dissociation mechanism were investigated. The calculations indicate that adsorption of oxygen is most favorable at the periphery of Au/TiO2 with a binding energy of −139 kJ mol−1. The electronic structure of the adsorbed oxygen indicates that the adsorption is governed by the p–d hybridization of oxygen and Au, with a small contribution from Ti atoms of the support. Upon adsorption of oxygen, the Au cluster loses 0.92 e to adsorbed oxygen. The charge lost by the Au cluster is equally shared by both oxygen atoms (−0.46 e each). Dissociation of oxygen into oxygen adatoms is exothermic and activated by 56 kJ mol−1. Finally, the CO oxidation by adatoms is highly exothermic and activated by an activation barrier of 39.4 kJ mol−1. The calculations show that both oxygen dissociation and CO oxidation are fairly easy on the Au/anatase catalyst.
Starting Page	2073
Ending Page	2080
Page Count	8
File Format	HTM / HTML PDF
ISSN	11440546
Volume Number	41
Issue Number	5
Journal	New Journal of Chemistry
DOI	10.1039/c6nj02744j
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Oxygen Adsorption Exothermic process Anatase Binding energy Dissociative Adatom
Content Type	Text
Resource Type	Article
Subject	Chemistry Materials Chemistry Catalysis

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