caa a22 4500 47584372X CHVBK 20180406123908.0 cr unu---uuuuu 170329e20000401xx s 000 0 eng 10.1023/A:1027206705195 doi (NATIONALLICENCE)springer-10.1023/A:1027206705195 Hydrogen assisted oxygen desorption from the V2O5(010) surface [Elektronische Daten] [K. Hermann, M. Witko, R. Druzinic, R. Tokarz] Vanadium oxide surfaces are well known to play an active role as catalysts in hydrocarbon oxidation reactions where oxygen from different surface sites participates in the reaction. Due to the ubiquity of hydrogen in these systems, reaction steps involving (temporary) hydrogenation are possible and may influence the overall reaction scheme. This work examines structural and energetic consequences of hydrogen interacting with different oxygen sites at the V2O5(010) surface where the local surface environment is modeled by embedded clusters. The electronic structure and equilibrium geometries of the clusters are obtained by density functional theory (DFT) using gradient corrected functionals (RPBE) for exchange and correlation. Hydrogen is found to stabilize preferentially near oxygen sites forming surface OH and H2O species with binding energies of 0.5-2.3 eV per H atom depending on the site and species. Hydrogen adsorption weakens the binding of the surface oxygen with its vanadium neighbors considerably where the weakening is larger for H2O than for OH formation as evidenced by bond order analyses and results of the binding energetics. Thus, the studies suggest strongly that the presence of hydrogen at the oxide surface facilitates oxygen removal and, therefore, contributes to the enhanced yield of oxygenated products near vanadia based surfaces. Kluwer Academic Publishers, 2000 vanadium pentoxide nationallicence oxidation reaction nationallicence hydrogen adsorption nationallicence surface oxygen vacancies nationallicence oxygen desorption nationallicence surface binding nationallicence density functional theory nationallicence cluster studies nationallicence Hermann K. Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14 195, Berlin, Germany aut Witko M. Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, ul. Niezapominajek, 30239 Kraków, Poland aut Druzinic R. Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14 195, Berlin, Germany aut Tokarz R. Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, ul. Niezapominajek, 30239 Kraków, Poland aut Topics in Catalysis Kluwer Academic Publishers-Plenum Publishers 11-12/1-4(2000-04-01), 67-75 1022-5528 11-12:1-4<67 2000 11-12 11244 https://doi.org/10.1023/A:1027206705195 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1023/A:1027206705195 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Hermann K. Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14 195, Berlin, Germany aut NATIONALLICENCE 700 1- Witko M. Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, ul. Niezapominajek, 30239 Kraków, Poland aut NATIONALLICENCE 700 1- Druzinic R. Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14 195, Berlin, Germany aut NATIONALLICENCE 700 1- Tokarz R. Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, ul. Niezapominajek, 30239 Kraków, Poland aut NATIONALLICENCE 773 0- Topics in Catalysis Kluwer Academic Publishers-Plenum Publishers 11-12/1-4(2000-04-01), 67-75 1022-5528 11-12:1-4<67 2000 11-12 11244 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer