RT info:eu-repo/semantics/article
T1 Steric and chemical effects on the hydrogen adsorption and dissociation on free and graphene–supported palladium clusters
A1 Granja del Río, Alejandra
A1 Alonso Martín, Julio Alfonso
A1 López Santodomingo, María José
K1 hydrogen storage
K1 graphene
K1 palladium clusters
AB Palladium doping enhances the hydrogen storage capacity of nanoporous carbons. The purpose of thiswork is to asses the effect of the carbonaceous support on the adsorption of hydrogen on Pd clusters.Hydrogen adsorbs on Pd clusters following two channels: molecular adsorption and dissociativechemisorption. These two adsorption channels are investigated on free Pd clusters and Pd clusters supportedon pristine and defective (with vacancies) graphene using the Density Functional Formalism. Pd6is taken as case study. Free Pd6 can adsorb twelve hydrogen molecules in the molecular form, a numberhigher than the nine and eight molecules that can be adsorbed on the cluster supported on pristine grapheneand on a graphene vacancy, respectively. However the most stable adsorption channel is, in allcases, the dissociative chemisorption of hydrogen. As the cluster is being loaded with hydrogen, thereis a competition between the two adsorption channels. Pd6 supported on a graphene vacancy is able todissociate three hydrogen molecules, whereas the free cluster can dissociate up to seven molecules. Inboth cases, six additional molecules can be adsorbed in the molecular form. The higher saturation limitobtained for the free clusters is explained in terms of the steric and chemical effects of the supportinglayer. These effects are of primarily importance to asses the role of the Pd dopant on the adsorptionand storage of hydrogen on nanoporous carbons.
PB Elsevier
YR 2017
FD 2017
LK http://uvadoc.uva.es/handle/10324/29144
UL http://uvadoc.uva.es/handle/10324/29144
LA eng
NO Computational and Theoretical Chemistry 1107, 23-29 (2017)
DS UVaDOC
RD 19-abr-2024