Mohammad Reza Elahifard
Ardakan University
[ 1 ] - DFT Study on Oxygen-Vacancy Stability in Rutile/Anatase TiO2: Effect of Cationic Substitutions
In this study, a full-potential density functional theory was used to investigate the effects of Ti substitution by different cations. In both rutile and anatase, Ti atom was replaced by Ce, Au, Sn, Ag, Mo, Nb, Zr, and Y. Phase stability, electronic structure and formation energy of oxygen vacancy were compared for rutile and anatase. The results indicated that substitution of Ce and Zr increas...
[ 2 ] - The Effect of Cu Impurity on the CO-dissociation Mechanism on the Fe (100) Surface: A Full Potential DFT Study
In this study, the theoretical calculations of CO dissociation were carried out on Cu-Fe alloy surface by a full-potential method, which made more accurate results especially on the prediction of adsorption energies. This process may be governed by either a direct route or a H-assisted via HCO and COH intermediates pathways. In comparison to the pure surface Fe (100), the presence of Cu atom en...
[ 3 ] - The simultaneous effect of 3d impurities of transition metals and oxygen vacancy defect on TiO2 anatase and rutile
In this work, the formation of oxygen-vacancy defect in 3d metals-doped TiO2 anatase and rutile structures is first investigated. The systematic calculations of formation energy, crystalline stability, band structure and density of state (DOS) of TiO2 samples of anatase and rutile doped with 3d transition metals with and without oxygen defect is done using FHI-aims as a software package based o...
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