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DFT study of catalytic activity of an ultrathin TiO2(110) layer covering Au(112): O2 activation, CO oxidation, and replacing Au with Ag

Paper ID Volume ID Publish Year Pages File Format Full-Text
49328 46736 2016 4 PDF Available
Title
DFT study of catalytic activity of an ultrathin TiO2(110) layer covering Au(112): O2 activation, CO oxidation, and replacing Au with Ag
Abstract

•CO oxidation over a rutile(110) layer covering Au(112) has been examined by DFT.•O2 adsorbs and activates on pentacoordinate Ti due to electron transfer via oxide.•O2 adsorption weakens with increasing oxide thickness and O2 coverage.•Barriers to reaction with CO(g) are ~ 0.6 eV for ad-O2 and ad-O.•O2 is similarly activated on Au/rutile(110), rutile(110)/Au, and rutile(110)/Ag.

As a model of Au-titania core-shell catalysts, an ultrathin rutile TiO2(110) layer inversely supported on Au(112) has been examined by DFT. O2 adsorbs and activates on the pentacoordinate Ti site of rutile(110) as O2 π* orbitals accept electronic charge from the Au support via the oxide, as was found for Au/TiO2. O2 reacts with CO to yield CO2 and O, which then reacts with CO to yield CO2 (barrier ~ 0.6 eV). O2 adsorption weakens with increasing O2 coverage and oxide thickness. The reactivity of O2 changes negligibly even if we replace Au with Ag.

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Keywords
Au catalyst; Rutile TiO2(110); CO oxidation; Inverse catalyst; Core–shell nanoparticles; Density-functional theory
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DFT study of catalytic activity of an ultrathin TiO2(110) layer covering Au(112): O2 activation, CO oxidation, and replacing Au with Ag
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Publisher
Database: Elsevier - ScienceDirect
Journal: Catalysis Communications - Volume 77, 5 March 2016, Pages 79–82
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Catalysis
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Price was $35.95
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