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Title: Theoretical study of the adsorption and dissociation of azobenzene on the rutile TiO2(110) surface
Authors: Prates Ramalho, João Paulo
Illas, Francesc
Issue Date: 2011
Publisher: Elsevier
Citation: J.P. Prates Ramalho, Francesc Illas, Chem. Phys. Lett. 501 (2011) 379–384
Abstract: The adsorption and dissociation of the cis and trans isomers of azobenzene on the rutile TiO2(1 1 0) surface have been studied by means of periodic DFT. Contrary to the gas phase case, the cis isomer is found to be the most stable form on the rutile surface. The presence of the surface has an important role reducing the endothermic character of the reaction thus facilitating the breaking of the azo-bridge bond. Explicitly consideration of long-range van der Waals interactions shows that this is an important component of the interaction energy, particularly for the adsorbed trans isomer case but without changing the conclusions reached from the standard DFT calculations.
Type: article
Appears in Collections:QUI - Publicações - Artigos em Revistas Internacionais Com Arbitragem Científica
CGE - Publicações - Artigos em Revistas Internacionais Com Arbitragem Científica

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