caa a22 4500 605488029 CHVBK 20210128100453.0 cr unu---uuuuu 210128e20150401xx s 000 0 eng 10.1007/s00214-015-1652-4 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1652-4 Reactivity of transition metal atoms supported or not on TiO2(110) toward CO and H adsorption [Elektronische Daten] [Zeineb Helali, Abdesslem Jedidi, Alexis Markovits, Christian Minot, Manef Abderrabba] Following our strategy to analyze the metal-support interaction, we present periodic DFT calculations for adsorption of metal atoms on a perfect rutile TiO2(110) surface (at low coverage, θ=1/3) to investigate the interaction of an individual metal atom, M, with TiO2 and its consequence on the coadsorption of H and CO over M/TiO2. M under investigation varies in a systematic way from K to Zn. It is found that the presence of the support decreases or increases the strength of M-H or M-CO interaction according to the nature of M. The site of the adsorption for H and the formation of HCO/M also depend on M. From the left- to the right-hand side of the period, C and O both interact while O progressively detaches from M. On the contrary, for M=Fe-Cu, CO dissociation is more likely to happen. For CO and H coadsorption, two extreme cases emerge: For Ni, the hydrogen adsorbed should easily move on the support and CO dissociation is more likely. For Ti or Sc, H is easily coadsorbed with CO on the metal and CO hydrogenation could be the initial step. Springer-Verlag Berlin Heidelberg, 2015 DFT nationallicence TiO2 rutile nationallicence SMSI nationallicence Metal-oxide interface nationallicence Reduction nationallicence Charge transfer nationallicence Helali Zeineb Laboratoire de Chimie Théorique, UPMC Univ Paris 06, UMR 7616, Sorbonne Universités, 75005, Paris, France aut Jedidi Abdesslem Laboratoire de Chimie Théorique, UPMC Univ Paris 06, UMR 7616, Sorbonne Universités, 75005, Paris, France aut Markovits Alexis Laboratoire de Chimie Théorique, UPMC Univ Paris 06, UMR 7616, Sorbonne Universités, 75005, Paris, France aut Minot Christian Laboratoire de Chimie Théorique, UPMC Univ Paris 06, UMR 7616, Sorbonne Universités, 75005, Paris, France aut Abderrabba Manef Laboratoire Matériaux Molécules et Applications, Université de Carthage, Boîte postale BP51, 2070, La Marsa, Tunisia aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/4(2015-04-01), 1-12 1432-881X 134:4<1 2015 134 214 https://doi.org/10.1007/s00214-015-1652-4 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1652-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Helali Zeineb Laboratoire de Chimie Théorique, UPMC Univ Paris 06, UMR 7616, Sorbonne Universités, 75005, Paris, France aut NATIONALLICENCE 700 1- Jedidi Abdesslem Laboratoire de Chimie Théorique, UPMC Univ Paris 06, UMR 7616, Sorbonne Universités, 75005, Paris, France aut NATIONALLICENCE 700 1- Markovits Alexis Laboratoire de Chimie Théorique, UPMC Univ Paris 06, UMR 7616, Sorbonne Universités, 75005, Paris, France aut NATIONALLICENCE 700 1- Minot Christian Laboratoire de Chimie Théorique, UPMC Univ Paris 06, UMR 7616, Sorbonne Universités, 75005, Paris, France aut NATIONALLICENCE 700 1- Abderrabba Manef Laboratoire Matériaux Molécules et Applications, Université de Carthage, Boîte postale BP51, 2070, La Marsa, Tunisia aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/4(2015-04-01), 1-12 1432-881X 134:4<1 2015 134 214