Open AccessIntermetallic NaAu2 as a Heterogeneous Catalyst for Low-Temperature CO Oxidation
Author(s) -
Chaoxian Xiao,
Linlin Wang,
Raghu V. MaligalGanesh,
Volodymyr Smetana,
Holly Walen,
P. A. Thiel,
Gordon J. Miller,
D. D. Johnson,
Wenyu Huang
Publication year - 2013
Publication title -
journal of the american chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 7.115
H-Index - 612
eISSN - 1520-5126
pISSN - 0002-7863
DOI - 10.1021/ja403175c
Subject(s) - intermetallic , chemistry , catalysis , adsorption , density functional theory , selectivity , binding energy , chemical stability , transition state , activation barrier , molecule , activation energy , transition metal , inorganic chemistry , heterogeneous catalysis , computational chemistry , organic chemistry , atomic physics , physics , alloy
The enhanced stability and modified electronic structure of intermetallic compounds provide discovery of superior catalysts for chemical conversions with high activity, selectivity, and stability. We find that the intermetallic NaAu2 is an active catalyst for CO oxidation at low temperatures. From density functional theory calculations, a reaction mechanism is suggested to explain the observed low reaction barrier of CO oxidation by NaAu2, in which a CO molecule reacts directly with an adsorbed O2 to form an OOCO* intermediate. The presence of surface Na increases the binding energy of O2 and decreases the energy barrier of the transition states.
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