title: Pathways for SO(2) dissociation on Cu(100): density functional theory.
abstract: The dissociation of SO(2) on Cu(100) and the diffusion of the co-adsorbed decomposition products S and O were investigated using density functional theory-based calculations. Two dissociation pathways were considered: (P1) [Formula: see text] and (P2) [Formula: see text], the difference being in the formation of the intermediate product SO. It is found that P1 is favored kinetically with a total effective dissociation barrier of 0.78 eV compared to P2 which has 1.58 eV. The transition state leading to the formation of O+SO is found to be a result of the weakened interaction between the O of SO and the surface while the transition state for breaking SO is seen to be that of the repulsive nature of co-adsorbed S and O. The co-adsorbed S has a lower diffusion barrier of 0.41 eV compared to O which has a barrier ranging from 0.49 to 0.95 eV.
authors.affiliation: Department of Precision Science and Technology and Applied Physics, Osaka University, 2-1 Yamadaoka, Suita, Osaka 565-0871, Japan. Physics Department, De La Salle University, Taft Avenue, Manila 1004, Philippines.
authors.forename: Romel
authors.initials: R
authors.lastname: Mozo
authors.forename: Mohammad Kemal
authors.initials: MK
authors.lastname: Agusta
authors.forename: Md Mahmudur
authors.initials: MM
authors.lastname: Rahman
authors.forename: Wilson A
authors.initials: WA
authors.lastname: Diño
authors.forename: Emmanuel T
authors.initials: ET
authors.lastname: Rodulfo
authors.forename: Hideaki
authors.initials: H
authors.lastname: Kasai