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The Mechanism of Low‐Temperature CO Oxidation on IB Group Metals and Metal Oxides
Author(s) -
Wei ZiZhang,
Li DuiChun,
Pang XianYong,
Lv CunQin,
Wang GuiChang
Publication year - 2012
Publication title -
chemcatchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.497
H-Index - 106
eISSN - 1867-3899
pISSN - 1867-3880
DOI - 10.1002/cctc.201100298
Subject(s) - metal , oxide , chemistry , oxygen , catalysis , transition metal , molecule , density functional theory , inorganic chemistry , oxidation state , activation energy , atom (system on chip) , reaction mechanism , computational chemistry , organic chemistry , computer science , embedded system
CO oxidation on the IB group metals [Cu(111), Ag(111), and Au(111)] and corresponding metal oxides [Cu 2 O(100), Ag 2 O(100), and Au 2 O(100)] has been studied by means of density functional theory calculations with the aim to shed light on the reaction mechanism and catalytic activity of metals and metal oxides. The calculated results show that 1) the molecular oxygen mechanism is favored on Ag(111) and Au(111), but the atomic oxygen mechanism is favored on Cu(111); 2) the metal‐terminated metal oxide shows very low activity for CO oxidation; 3) the lattice oxygen can react either with gas phase CO or the absorbed CO molecule on oxygen‐terminated metal oxides; and 4) the reaction barrier for CO oxidation follows the order of M 2 O(100)–O