Home

About

Advanced Search

Browse by Discipline

Scientific Societies

E-print Alerts

Add E-prints

E-print Network
FAQHELPSITE MAPCONTACT US


  Advanced Search  

 
Comparative study of water dissociation on Rh,,111... and Ni,,111... studied with first principles calculations
 

Summary: Comparative study of water dissociation on Rh,,111... and Ni,,111... studied
with first principles calculations
Monica Pozzo
Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT,
United Kingdom
Gianluigi Carlini
Dipartimento di Fisica, Università degli Studi di Trieste, 34012 Trieste, Italy
Renzo Rosei
Dipartimento di Fisica, Università degli Studi di Trieste, 34012 Trieste, Italy
and Laboratorio TASC, CNR, Area di Ricerca, Padriciano, 34012 Trieste, Italy
Dario Alfè
Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, United
Kingdom; Department of Physics and Astronomy, University College London, Gower Street, London WC1E
6BT, United Kingdom; London Centre for Nanotechnology, University College London, Gower Street,
London WC1E 6BT, United Kingdom; and INFM Democritos National Simulation Centre, 34104 Trieste, Italy
Received 7 December 2006; accepted 22 February 2007; published online 24 April 2007
The dissociation and formation of water on the Rh 111 and Ni 111 surfaces have been studied
using density functional theory with generalized gradient approximation and ultrasoft
pseudopotentials. Calculations have been performed on 2 2 surface unit cells, corresponding to
coverages of 0.25 ML, with spot checks on 3 3 surface unit cells 0.11 ML . On both surfaces, the

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collections: Physics; Geosciences