Adsorption of carbon monoxide on graphene with high titanium coverage
I. Carrillo and L.F. Magaña*
Instituto de Física, Universidad Nacional Autónoma de México, Apartado Postal 20–364, México, 01000, D.F., México. e–mail: *fernando@fisica.unam.m
Recibido el 6 de mayo de 2009
Aceptado el 13 de octubre de 2009
Abstract
Density functional theory and molecular dynamics were used to study the adsorption of CO on a graphene layer modifie with high titanium coverage (C2Ti) at atmospheric pressure and 300 K. We found that the CO molecule is adsorbed and dissociated.
Keywords: CO adsorption; graphene.
Resumen
Por medio de la teoría de la funcional de densidad y de dinámica molecular, estudiamos la adsorción de Co en una capa de grafeno modificado con titanio con una cobertura muy alta (C2Ti) a presión atmosférica y 300 k. Encontramos que la molécula de CO queda adsorbida y disociada.
Descriptores: Adsorción de CO; grafeno.
PACS: 68.; 68.43.–h; 68.43.Bc; 68.43.Fg
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Acknowledgements
We thank Dirección General de Asuntos del Personal Académico de la Universidad Nacional Autónoma de México, for partial financial support by Grant IN–111807 and we also thank Kan Balam Super–Computing center for technical assistance.
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