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http://hdl.handle.net/11154/2214
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Title: | Water molecule adsorption on a titanium-graphene system with high metal coverage |
Authors: | Rangel, E Magana, LF Ruíz, G |
Issue Date: | 2009 |
Abstract: | Density functional theory and molecular dynamics were used to study the adsorption of a water molecule on a graphene layer modified with titanium at high metal coverage, with the Ti atoms located above the centers of the carbon hexagons. TWO stable configurations for the titanium-graphene sheet were considered. One with one titanium atom per eight carbon atoms and another with one Ti atom per two C atoms. We found that the water molecule is adsorbed on both configurations, but it is dissociated in two different ways forming H, O and HO when the interaction is with the second configuration. (C) 2008 Elsevier Ltd. All rights reserved. |
URI: | http://hdl.handle.net/11154/2214 |
ISSN: | 0008-6223 |
Appears in Collections: | Ciencias
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