dc.contributor.author |
Rangel, E |
|
dc.contributor.author |
Magana, LF |
|
dc.contributor.author |
Ruíz, G |
|
dc.date.accessioned |
2011-01-22T10:25:56Z |
|
dc.date.available |
2011-01-22T10:25:56Z |
|
dc.date.issued |
2009 |
|
dc.identifier.issn |
0008-6223 |
|
dc.identifier.uri |
http://hdl.handle.net/11154/2214 |
|
dc.description.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. |
en_US |
dc.language.iso |
en |
en_US |
dc.title |
Water molecule adsorption on a titanium-graphene system with high metal coverage |
en_US |
dc.type |
Article |
en_US |
dc.identifier.idprometeo |
676 |
|
dc.identifier.doi |
10.1016/j.carbon.2008.11.037 |
|
dc.source.novolpages |
47(2):531-533 |
|
dc.subject.wos |
Chemistry, Physical |
|
dc.subject.wos |
Materials Science, Multidisciplinary |
|
dc.description.index |
WoS: SCI, SSCI o AHCI |
|
dc.relation.journal |
Carbon |
|