Stability and migration barriers of small vanadium oxide clusters on the CeO2(111) surface studied by density functional theory

2013 ◽  
Vol 162 ◽  
pp. 233 ◽  
Author(s):  
Joachim Paier ◽  
Thomas Kropp ◽  
Christopher Penschke ◽  
Joachim Sauer
Keyword(s):  
Density Functional Theory ◽  
Vanadium Oxide ◽  
Density Functional ◽  
Functional Theory ◽  
Migration Barriers ◽  
And Migration ◽  
Vanadium Oxide Clusters

A complete ab initio thermodynamic and kinetic catalogue of the defect chemistry of hematite α-Fe2O3, its cation diffusion, and sample donor dopants

2021 ◽  
Author(s):  
Shehab Shousha ◽  
Sarah Khalil ◽  
Mostafa Youssef
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Defect Formation ◽  
Defect Chemistry ◽  
Cation Diffusion ◽  
Functional Theory ◽  
Migration Barriers ◽  
Hubbard U ◽  
And Migration ◽  
Formation Energies

This paper studies comprehensively the defect chemistry and cation diffusion in α-Fe2O3. Defect formation energies and migration barriers are calculated using density functional theory with a theoretically calibrated Hubbard U...

Density Functional Theory Study of Small Vanadium Oxide Clusters†

2007 ◽  
Vol 111 (50) ◽  
pp. 12938-12943 ◽  
Author(s):  
Elena Jakubikova ◽  
Anthony K. Rappé ◽  
Elliot R. Bernstein
Keyword(s):  
Density Functional Theory ◽  
Vanadium Oxide ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Vanadium Oxide Clusters

First principles analysis of oxygen vacancy formation and migration in Sr2BMoO6 (B = Mg, Co, Ni)

RSC Advances ◽  
2016 ◽  
Vol 6 (38) ◽  
pp. 31968-31975 ◽  
Author(s):  
Shuai Zhao ◽  
Liguo Gao ◽  
Chunfeng Lan ◽  
Shyam S. Pandey ◽  
Shuzi Hayase ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
First Principles ◽  
Density Functional ◽  
Dft Method ◽  
Double Perovskites ◽  
Functional Theory ◽  
Oxygen Vacancy Formation ◽  
The Density Functional Theory ◽  
And Migration

In this work, we present a detailed first-principles investigation on the stoichiometric and oxygen-deficient structures of double perovskites, Sr2BMoO6 (B = Mg, Co and Ni), using the density functional theory (DFT) method.

Adsorption and migration growth of the Ce, O, and F adatoms on the CeO 2 (111) surface: A density functional theory study

2020 ◽  
Vol 52 (8) ◽  
pp. 493-498
Author(s):  
Huiling Jia ◽  
Hao Chen ◽  
Jinxiu Wu ◽  
Xin Tan ◽  
Mei Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
And Migration

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.

Effects of magnitude and direction of the biaxial compressive strain on the formation and migration of a vacancy in Ge by using density functional theory

2011 ◽  
Vol 110 (3) ◽  
pp. 033504 ◽  
Author(s):  
Joohwi Lee ◽  
Kwang Duk Na ◽  
Seung-Cheol Lee ◽  
Cheol Seong Hwang ◽  
Jung-Hae Choi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Compressive Strain ◽  
Functional Theory ◽  
And Migration
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