2026-05-05T10:17:29Zhttps://uvadoc.uva.es/oai/request

oai:uvadoc.uva.es:10324/214772021-06-23T10:23:29Zcom_10324_1159com_10324_931com_10324_894col_10324_1310

Granja del Río, Alejandra Alonso Martín, Julio Alfonso Cabria Álvaro, Iván López Santodomingo, María José 2016-12-07T18:29:25Z 2016-12-07T18:29:25Z 2015 RSC Advances, 2015, Vol. 5, p. 47945 – 47953 2046-2069 http://uvadoc.uva.es/handle/10324/21477 10.1039/C5RA08091F 47945 47953 RSC Advances 5 Producción Científica The contribution of Pd doping to enhance the hydrogen storage capacity of porous carbon materials is investigated. Using the Density Functional Formalism, we have studied the competition between the molecular adsorption and the dissociative chemisorption of H2 on Pd clusters anchored on graphene vacancies. The molecular adsorption of H2 takes place with energies in the range of 0.7 - 0.3 eV for adsorption of one to six hydrogen molecules. Six molecules saturate the cluster, and additional hydrogen could only be adsorbed, with much smaller adsorption energies, at farther distances from the cluster. The dissociative chemisorption is the preferred adsorption channel from one to three hydrogen molecules, with adsorption energies in the range of 1.2 - 0.6 eV. After the first three molecules are dissociatively quemisorbed, three additional hydrogen molecules can be adsorbednon-dissociatively onto the Pd cluster with adsorption energies of 0.5 eV.The desorption of Pd-H complexes is prevented in all cases because the Pd clusters are firmly anchored to graphene vacancies. Our results are very promising and show that Pd clusters anchored on graphene vacancies retain their capacity to adsorb hydrogen and completely prevent the desorption of Pd-H complexes that would spoil the hydrogen releasing step of the cycle. Junta de Castilla y León (programa de apoyo a proyectos de investigación – Ref. VA050U14) Ministerio de Ciencia e Innovación (Proyect MAT2011- 22781) application/pdf eng Royal Society of Chemistry info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by-nc-nd/4.0/ Attribution-NonCommercial-NoDerivatives 4.0 International Carbono Química inorgánica Hidrógeno Competition between molecular and dissociative adsorption of hydrogen on palladium clusters deposited on defective graphene info:eu-repo/semantics/article http://pubs.rsc.org/ SI