Density-functional theory studies of vanadium oxide clusters and their cations

2021 ◽  
Vol 140 (9) ◽  
Author(s):  
Philippe Archambault ◽  
Yin Wei ◽  
Gilles H. Peslherbe
Keyword(s):  
Density Functional Theory ◽  
Vanadium Oxide ◽  
Density Functional ◽  
Functional Theory ◽  
Vanadium Oxide Clusters

scholarly journals SIMULATION OF VANADIUM OXIDE STRUCTURE ON ANATASE SURFACE BY DENSITY FUNCTIONAL THEORY

2019 ◽  
Vol 62 (4) ◽  
pp. 82-86
Author(s):  
Maria N. Golosnaya ◽  
Nadezhda A. Nikitina ◽  
Daria A. Pichugina ◽  
Nikolay E. Kuz’menko ◽  
Vasily V. Kaichev
Keyword(s):  
Density Functional Theory ◽  
Vanadium Oxide ◽  
Adsorption Energy ◽  
Density Functional ◽  
Active Form ◽  
Energy Functional ◽  
Basis Set ◽  
Functional Theory ◽  
Composite Surface ◽  
Tio2 Anatase

The article is devoted to results of systematic study of the structure transformation of V2O5 supported on TiO2 (anatase). The effect of (001) TiO2-anatase on the structural properties and morphology of V2O5 was analyzed using the spin-polarized density functional theory (DFT) in the periodic approach. The calculations were performed using the VASP code with PBE energy functional and plane wave basis set. The catalyst is represented as a periodic surface. The supercell includes four Ti – O layers and the top V2O5 layer. A lot of different forms of V2O5 (monomeric and polymeric structures, individual crystallites) on the TiO2 surface were considered. According to the calculations of the adsorption energy, vanadium oxide on the oxide composite surface can form various forms. The monomeric form is the most stable. Calculated value of adsorption energy is -1.16 eV. The ionic interaction causes a significant change in the interatomic distances between the vanadium atom and the oxygen atom from the support d (V – O (Ti)) for all active forms. The highest value d (V – O (Ti)) was found for catalyst with the polymeric active form. It suggests that the binding of the form with the anatas is the smallest. Theoretical studies have shown that the V2O5/TiO2 system is dynamic and can change the surface structure under the different conditions.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

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