Author(s)

H. Tap, A. Esteve, J. Dalla Torre & M. Djafari Rouhani

Abstract

Modelling of water adsorption on SnO] surface H. Tap*, A. Esteve*, J. Dalla Torre^\ M. Djafari Rouhani^ "Labor atoire d'Analyse et d'Architecture des Systemes - CNRS 7, Avenue du Colonel Roche 31077 Toulouse Cedex, France Email: tap@laas.fr Laboratoire de Physique des Solides - UPS 118, Route de Narbonne, 31062 Toulouse Cedex, France Abstract Many gas sensors based on metal oxides and more precisely on SnO2, are presently being studied to cover a wide range of applications. Experimental conditions showed the strong effect caused by water adsorption on sensors characteristics. That is why we have been investigating the adsorption of water molecules on SnO] surfaces, with an ab initio calculation based on the local density approximation. The results obtained show that the water molecule can be observed in chemisoibed state at the SnO2 surface, or can be spun from it, depending on the surface orientation and on the surface composition. 1 Introduction There is a great interest to analyse a

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