title: The interaction of NO(x) on Ni(111) surface investigated with quantum-chemical calculations.
abstract: We applied periodic density-functional theory to investigate the interaction of NO(x) on Ni(111) surface for small and large coverages. For a small coverage, adsorbed species, such as NO, N(2)O and NO(2), tend to dissociate to form atomic N and atomic O on the surface, but a large barrier, 2.34 eV, hinders the recombination of adsorbed N to form N(2). At a large coverage, the recombination of N and NO to form N(2)O is favorable; this species might either desorb or break the N-O bond to form N(2). Our calculated results agree satisfactorily with experimental observations. The formation of N(2)via paths that vary with coverage is analyzed and discussed.
authors.affiliation: Department of Chemistry, National Taiwan Normal University, 88, Section 4, Ting-Chow Rd., Taipei, Taiwan 116.
authors.forename: Shiuan-Yau
authors.initials: SY
authors.lastname: Wu
authors.forename: Jia-Jen
authors.initials: JJ
authors.lastname: Ho