title: Methane dissociation on Ni(111): the role of lattice reconstruction.
abstract: The effects of lattice motion and reconstruction on the dissociation of methane on Ni(111) are explored, using both electronic structure theory and quantum dynamical calculations. We show that during the reaction, the Ni lattice reconstructs, effectively lowering the barrier to reaction, in contrast with earlier models of this process.
authors.affiliation: Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01003, USA. svenn@chem.umass.edu
authors.forename: Sven
authors.initials: S
authors.lastname: Nave
authors.forename: Bret
authors.initials: B
authors.lastname: Jackson
mesh_terms: D008697:Methane / Q000737:chemistry* / Q000378:metabolism*; D009532:Nickel / Q000737:chemistry* / Q000378:metabolism*
chemical_list: D009532:Nickel; D008697:Methane