Pathways for SO(2) dissociation on Cu(100): density functional theory.
- Resource Type
- Academic Journal
- Authors
- Mozo R; 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.; Agusta MK; Rahman MM; Diño WA; Rodulfo ET; Kasai H
- Source
- Publisher: IOP Pub Country of Publication: England NLM ID: 101165248 Publication Model: Print-Electronic Cited Medium: Print ISSN: 0953-8984 (Print) Linking ISSN: 09538984 NLM ISO Abbreviation: J Phys Condens Matter Subsets: PubMed not MEDLINE
- Subject
- Language
- English
- ISSN
- 0953-8984
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.