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Theoretical study of the effect of (001) TiO2 anatase support on V2O5

(2010) JOURNAL OF PHYSICAL CHEMISTRY C. 114(7). p.3115-3130
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HPC-UGent: the central High Performance Computing infrastructure of Ghent University
Abstract
The effect of (001) TiO2 anatase support oil the electronic and catalytic properties of a V2O5 monolayer is analyzed using density functional theory (DFT). The catalyst is represented by both Clusters and periodic slabs. Using two experimentally relevant models of monolayer V2O5/TiO2 (anatase) catalyst, both weak and strong interactions between a V2O5 monolayer and the TiO2 Support have been investigated. In the first model, where if crystallographic (001) V2O5 layer is placed oil top of the (001) TiO2 support, the weak interaction between vanadia and titania does not result in a major reconstruction of the active phase. Nevertheless, the changes ill the electronic properties of the system are evident. The deposition of the vanadia monolayer oil the titania substrate results in Charge redistribution, enhancing the Lewis acidity of vanadium and the chemical hardness above the vanadyl oxygen, and in a shift of the Fermi level to lower binding energies accompanied by a reduction ill the band gap. In the second model, where the (001) titania anatase structure is extended with a VO2 film terminated by half a monolayer of vanadyl oxygen, apart from a similar electronic effect, the strong interaction of the vanadia phase with the titania support resulting from a high order of epitaxy has an important effect oil the Structure of the active phase. Atomic hydrogen adsorption is most favorable oil the vanadyl oxygen of all the investigated surfaces, while the adsorption energy oil this site increases by similar to 10 kJ/mol due to the weak interaction between vanadia and titania and is further increased by similar to 50 kJ/mol as a stronger interaction between the two phases is achieved, all in agreement with the increase in the negative electrostatic potential above the vanadyl site. The observed trends in the reactivity of the oxygen sites ill H adsorption for the different catalyst models are successfully explained in terms of a frontier orbital analysis.
Keywords
MOLECULAR WAVE FUNCTIONS, OPTICAL-PROPERTIES, ELECTRONIC POPULATION ANALYSIS, VANADIA-TITANIA CATALYSTS, SELECTIVE OXIDATION, DFT CALCULATIONS, BOND-ENERGIES, OXYGEN SITES, MONOLAYER CATALYSTS, DENSITY-FUNCTIONAL THEORY

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Citation

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MLA
Alexopoulos, Konstantinos et al. “Theoretical Study of the Effect of (001) TiO2 Anatase Support on V2O5.” JOURNAL OF PHYSICAL CHEMISTRY C 114.7 (2010): 3115–3130. Print.
APA
Alexopoulos, K., Hejduk, P., Witko, M., Reyniers, M.-F., & Marin, G. (2010). Theoretical study of the effect of (001) TiO2 anatase support on V2O5. JOURNAL OF PHYSICAL CHEMISTRY C, 114(7), 3115–3130.
Chicago author-date
Alexopoulos, Konstantinos, Pawel Hejduk, Malgorzata Witko, Marie-Françoise Reyniers, and Guy Marin. 2010. “Theoretical Study of the Effect of (001) TiO2 Anatase Support on V2O5.” Journal of Physical Chemistry C 114 (7): 3115–3130.
Chicago author-date (all authors)
Alexopoulos, Konstantinos, Pawel Hejduk, Malgorzata Witko, Marie-Françoise Reyniers, and Guy Marin. 2010. “Theoretical Study of the Effect of (001) TiO2 Anatase Support on V2O5.” Journal of Physical Chemistry C 114 (7): 3115–3130.
Vancouver
1.
Alexopoulos K, Hejduk P, Witko M, Reyniers M-F, Marin G. Theoretical study of the effect of (001) TiO2 anatase support on V2O5. JOURNAL OF PHYSICAL CHEMISTRY C. 2010;114(7):3115–30.
IEEE
[1]
K. Alexopoulos, P. Hejduk, M. Witko, M.-F. Reyniers, and G. Marin, “Theoretical study of the effect of (001) TiO2 anatase support on V2O5,” JOURNAL OF PHYSICAL CHEMISTRY C, vol. 114, no. 7, pp. 3115–3130, 2010.
@article{898386,
  abstract     = {The effect of (001) TiO2 anatase support oil the electronic and catalytic properties of a V2O5 monolayer is analyzed using density functional theory (DFT). The catalyst is represented by both Clusters and periodic slabs. Using two experimentally relevant models of monolayer V2O5/TiO2 (anatase) catalyst, both weak and strong interactions between a V2O5 monolayer and the TiO2 Support have been investigated. In the first model, where if crystallographic (001) V2O5 layer is placed oil top of the (001) TiO2 support, the weak interaction between vanadia and titania does not result in a major reconstruction of the active phase. Nevertheless, the changes ill the electronic properties of the system are evident. The deposition of the vanadia monolayer oil the titania substrate results in Charge redistribution, enhancing the Lewis acidity of vanadium and the chemical hardness above the vanadyl oxygen, and in a shift of the Fermi level to lower binding energies accompanied by a reduction ill the band gap. In the second model, where the (001) titania anatase structure is extended with a VO2 film terminated by half a monolayer of vanadyl oxygen, apart from a similar electronic effect, the strong interaction of the vanadia phase with the titania support resulting from a high order of epitaxy has an important effect oil the Structure of the active phase. Atomic hydrogen adsorption is most favorable oil the vanadyl oxygen of all the investigated surfaces, while the adsorption energy oil this site increases by similar to 10 kJ/mol due to the weak interaction between vanadia and titania and is further increased by similar to 50 kJ/mol as a stronger interaction between the two phases is achieved, all in agreement with the increase in the negative electrostatic potential above the vanadyl site. The observed trends in the reactivity of the oxygen sites ill H adsorption for the different catalyst models are successfully explained in terms of a frontier orbital analysis.},
  author       = {Alexopoulos, Konstantinos and Hejduk, Pawel and Witko, Malgorzata and Reyniers, Marie-Françoise and Marin, Guy},
  issn         = {1932-7447},
  journal      = {JOURNAL OF PHYSICAL CHEMISTRY C},
  keywords     = {MOLECULAR WAVE FUNCTIONS,OPTICAL-PROPERTIES,ELECTRONIC POPULATION ANALYSIS,VANADIA-TITANIA CATALYSTS,SELECTIVE OXIDATION,DFT CALCULATIONS,BOND-ENERGIES,OXYGEN SITES,MONOLAYER CATALYSTS,DENSITY-FUNCTIONAL THEORY},
  language     = {eng},
  number       = {7},
  pages        = {3115--3130},
  title        = {Theoretical study of the effect of (001) TiO2 anatase support on V2O5},
  url          = {http://dx.doi.org/10.1021/jp910685z},
  volume       = {114},
  year         = {2010},
}

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