IVAN CARRILLO DIAZ

Título: Adsorption of carbon dioxide and methane on graphe
Descripción: Using density functional theory and molecular dynamics to explore the adsorption of CO2 and CH4 at atmospheric pressure and 300 K we found that both adsorb on a graphene layer modified with titanium at high metal coverage (C2Ti).

Título: Adsorption of carbon monoxide on graphene with...
Descripción: 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.

Título: Hydrogen adsorption around lithium atoms anchored
Descripción: Density functional theory and molecular dynamics were used to study the interaction of a lithium atom with a vacancy inside a graphene layer. It was found that the lithium atom is adsorbed on this vacancy, with a binding energy much larger than the lithium cohesive energy.