caa a22 4500 445388854 CHVBK 20180317143040.0 cr unu---uuuuu 170323e20110201xx s 000 0 eng 10.1007/s11144-010-0261-4 doi (NATIONALLICENCE)springer-10.1007/s11144-010-0261-4 Matczak Piotr Department of Theoretical Chemistry, Institute of Chemistry, University of Łódź, Tamka 12, 91-403, Lodz, Poland aut Computational study of the adsorption of molecular hydrogen on PdAg, PdAu, PtAg, and PtAu dimers [Elektronische Daten] [Piotr Matczak] The adsorption and dissociation of the H2 molecule on the PdAg, PdAu, PtAg, and PtAu heteronuclear dimers, both isolated and deposited on carbon, were investigated by means of density functional theory. It was found that the Pd and Pt ends of the isolated dimers adsorb H2 more exoenergetically than the Ag and Au ends. The dimers were also deposited on a carbon support and it turned out that they prefer to adsorb on the support by their Pd and Pt ends rather than by the Ag and Au ends. The adsorption of H2 on the carbon-supported dimers is somewhat less exoenergetic than that on the isolated dimers but, after the dissociation of H2, the binding of the H atoms to the dimers remains stronger in the presence of the support. The Author(s), 2010 Adsorption nationallicence Hydrogen nationallicence Bimetallic catalyst nationallicence Carbon support nationallicence DFT nationallicence Reaction Kinetics, Mechanisms and Catalysis Springer Netherlands 102/1(2011-02-01), 1-20 1878-5190 102:1<1 2011 102 11144 https://doi.org/10.1007/s11144-010-0261-4 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11144-010-0261-4 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Matczak Piotr Department of Theoretical Chemistry, Institute of Chemistry, University of Łódź, Tamka 12, 91-403, Lodz, Poland aut NATIONALLICENCE 773 0- Reaction Kinetics, Mechanisms and Catalysis Springer Netherlands 102/1(2011-02-01), 1-20 1878-5190 102:1<1 2011 102 11144 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer