Abstract
• The H 2 adsorption capacity of the studied clusters can be showed as Ru > Co > Cu > Ag. • Energetic interaction of the cluster with H 2 is more favorable than the H 2 adsorption on (1 1 1) surface of the same metals. • Experimental chemisorption finds greater adsorption of H 2 on the supported Co nanoparticle in comparison with bulk material. Dissociative adsorption of H 2 was carried out on the @ 13 cluster (@ = Ag, Co, Cu and Ru) according to the number of nH 2 molecules (n = 1–10) and it was compared with H2 adsorption on the surface (1 1 1) of the same metals using Density Functional Theory. The adsorption of H2 is energetically more favorable on the @ 13 clusters than on the surfaces for all metals studied. Charge population analysis and density of states were calculated to understand the electronic behavior of hydrogen on the @ 13 cluster and on the (1 1 1) surface. In all the cases studied, hydrogen takes more charge from the @ 13 metal cluster than on (1 1 1) surfaces. The ab-initio thermodynamics shows the favorable ranges of pressure, energy, and chemical potential for dissociative adsorption of H 2 for all the coverages studied on the metal clusters. Additionally, XPS and chemisorption results for supported nanoparticles and bulk material are presented for cobalt.
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