Reactivity of transition metal atoms supported or not on TiO2(110) toward CO and H adsorption
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1652-4 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1652-4 | ||
| 245 | 0 | 0 | |a Reactivity of transition metal atoms supported or not on TiO2(110) toward CO and H adsorption |h [Elektronische Daten] |c [Zeineb Helali, Abdesslem Jedidi, Alexis Markovits, Christian Minot, Manef Abderrabba] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a DFT |2 nationallicence | |
| 690 | 7 | |a TiO2 rutile |2 nationallicence | |
| 690 | 7 | |a SMSI |2 nationallicence | |
| 690 | 7 | |a Metal-oxide interface |2 nationallicence | |
| 690 | 7 | |a Reduction |2 nationallicence | |
| 690 | 7 | |a Charge transfer |2 nationallicence | |
| 700 | 1 | |a Helali |D Zeineb |u Laboratoire de Chimie Théorique, UPMC Univ Paris 06, UMR 7616, Sorbonne Universités, 75005, Paris, France |4 aut | |
| 700 | 1 | |a Jedidi |D Abdesslem |u Laboratoire de Chimie Théorique, UPMC Univ Paris 06, UMR 7616, Sorbonne Universités, 75005, Paris, France |4 aut | |
| 700 | 1 | |a Markovits |D Alexis |u Laboratoire de Chimie Théorique, UPMC Univ Paris 06, UMR 7616, Sorbonne Universités, 75005, Paris, France |4 aut | |
| 700 | 1 | |a Minot |D Christian |u Laboratoire de Chimie Théorique, UPMC Univ Paris 06, UMR 7616, Sorbonne Universités, 75005, Paris, France |4 aut | |
| 700 | 1 | |a Abderrabba |D Manef |u Laboratoire Matériaux Molécules et Applications, Université de Carthage, Boîte postale BP51, 2070, La Marsa, Tunisia |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/4(2015-04-01), 1-12 |x 1432-881X |q 134:4<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1652-4 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1652-4 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Helali |D Zeineb |u Laboratoire de Chimie Théorique, UPMC Univ Paris 06, UMR 7616, Sorbonne Universités, 75005, Paris, France |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Jedidi |D Abdesslem |u Laboratoire de Chimie Théorique, UPMC Univ Paris 06, UMR 7616, Sorbonne Universités, 75005, Paris, France |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Markovits |D Alexis |u Laboratoire de Chimie Théorique, UPMC Univ Paris 06, UMR 7616, Sorbonne Universités, 75005, Paris, France |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Minot |D Christian |u Laboratoire de Chimie Théorique, UPMC Univ Paris 06, UMR 7616, Sorbonne Universités, 75005, Paris, France |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Abderrabba |D Manef |u Laboratoire Matériaux Molécules et Applications, Université de Carthage, Boîte postale BP51, 2070, La Marsa, Tunisia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/4(2015-04-01), 1-12 |x 1432-881X |q 134:4<1 |1 2015 |2 134 |o 214 | ||