title: Intermetallic NaAu2 as a heterogeneous catalyst for low-temperature CO oxidation.
abstract: 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.
authors.affiliation: Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
authors.forename: Chaoxian
authors.initials: C
authors.lastname: Xiao
authors.forename: Lin-Lin
authors.initials: LL
authors.lastname: Wang
authors.forename: Raghu V
authors.initials: RV
authors.lastname: Maligal-Ganesh
authors.forename: Volodymyr
authors.initials: V
authors.lastname: Smetana
authors.forename: Holly
authors.initials: H
authors.lastname: Walen
authors.forename: Patricia A
authors.initials: PA
authors.lastname: Thiel
authors.forename: Gordon J
authors.initials: GJ
authors.lastname: Miller
authors.forename: Duane D
authors.initials: DD
authors.lastname: Johnson
authors.forename: Wenyu
authors.initials: W
authors.lastname: Huang
mesh_terms: D000327:Adsorption; D000497:Alloys / Q000737:chemistry*; D002248:Carbon Monoxide / Q000737:chemistry*; D002384:Catalysis; D006046:Gold / Q000737:chemistry*; D010084:Oxidation-Reduction; D010100:Oxygen / Q000737:chemistry; D011789:Quantum Theory; D012964:Sodium / Q000737:chemistry*; D013499:Surface Properties; D013696:Temperature
chemical_list: D000497:Alloys; D006046:Gold; D002248:Carbon Monoxide; D012964:Sodium; D010100:Oxygen