Water dissociation at MgO sub-monolayers on silver: a periodic model study.
A hybrid-exchange DFT hamiltonian and a periodic slab model have been employed to simulate water dissociation at the border of sub-monolayer MgO films deposited on Ag(100). Non-polar and polar borders have been considered, but the reaction energy is higher in the former case. The O-1s core level shifts and the O-H vibrational frequencies have been calculated and shown to be compatible with recent XPS and HREELS data, respectively [Savio et al., J. Chem. Phys., 2003, 119, 12053].
Ferrari
Anna Maria
AM
Dipartimento di Chimica IFM and Centre of Excellence, Nanostructured Interfaces and Surfaces, Università di Torino, via Giuria 5, I-10125, Torino, Italy.
Roetti
Carla
C
Pisani
Cesare
C
D035843:Biomedical Research; D003198:Computer Simulation; D008277:Magnesium Oxide / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D049329:Nanostructures / Q000737:chemistry*; D036103:Nanotechnology / Q000379:methods; D012834:Silver / Q000737:chemistry*; D013499:Surface Properties; D013501:Surface-Active Agents; D014867:Water / Q000737:chemistry*
D013501:Surface-Active Agents; D014867:Water; D008277:Magnesium Oxide; D012834:Silver