caa a22 4500 475843711 CHVBK 20180406123908.0 cr unu---uuuuu 170329e20000401xx s 000 0 eng 10.1023/A:1027239612464 doi (NATIONALLICENCE)springer-10.1023/A:1027239612464 A molecular mechanics study of the adsorption of ethane and propane on V2O5(001) surfaces with oxygen vacancies [Elektronische Daten] [A. Kämper, I. Hahndorf, M. Baerns] Adsorption geometries and energies of ethane and propane physisorbed on the (001) surface of vanadium pentoxide with oxygen vacancies were determined by a molecular mechanics simulation. Three types of oxygen vacancies, built up by removal of vanadyl oxygen, two-fold and three-fold coordinated oxygen, respectively, have been modeled as defects. The energetically most favorable adsorption site is on top of a vacancy of two-fold coordinated oxygen for ethane and propane, respectively. The next favorable site for both alkanes is on top of a vacancy of vanadyl oxygen. Due to the generation of a "van der Waals cage” which traps the hydrocarbon the adsorption on the defect site is favored in comparison with the ideal surface for these two defect types. A vacancy of three-fold coordinated oxygen does not lead to an enhancement of adsorption and pushes the reactant towards the unperturbed surface areas due to the fact, that no energy minimum can be obtained in the vicinity of the defect. Kluwer Academic Publishers, 2000 vanadium pentoxide surface nationallicence oxygen vacancies nationallicence modeling of adsorption nationallicence Kämper A. Institute for Applied Chemistry Berlin-Adlershof, Richard-Willstätter-Strasse 12, D-12489, Berlin, Germany aut Hahndorf I. Institute for Applied Chemistry Berlin-Adlershof, Richard-Willstätter-Strasse 12, D-12489, Berlin, Germany aut Baerns M. Institute for Applied Chemistry Berlin-Adlershof, Richard-Willstätter-Strasse 12, D-12489, Berlin, Germany aut Topics in Catalysis Kluwer Academic Publishers-Plenum Publishers 11-12/1-4(2000-04-01), 77-84 1022-5528 11-12:1-4<77 2000 11-12 11244 https://doi.org/10.1023/A:1027239612464 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1023/A:1027239612464 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Kämper A. Institute for Applied Chemistry Berlin-Adlershof, Richard-Willstätter-Strasse 12, D-12489, Berlin, Germany aut NATIONALLICENCE 700 1- Hahndorf I. Institute for Applied Chemistry Berlin-Adlershof, Richard-Willstätter-Strasse 12, D-12489, Berlin, Germany aut NATIONALLICENCE 700 1- Baerns M. Institute for Applied Chemistry Berlin-Adlershof, Richard-Willstätter-Strasse 12, D-12489, Berlin, Germany aut NATIONALLICENCE 773 0- Topics in Catalysis Kluwer Academic Publishers-Plenum Publishers 11-12/1-4(2000-04-01), 77-84 1022-5528 11-12:1-4<77 2000 11-12 11244 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer