DFT+U Study on the Adsorption of NO on Pd and Rh Substituted CeO2 (110) Surfaces

Kaya, Yasemin
Önal, Işık
3rd International Conference on CATALYSIS AND CHEMICAL ENGINEERING


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The catalytic conversion of carbon dioxide (CO2) into methanol, a valuable chemical product, has been investigated theoretically on a novel holmium (Ho)-doped Cu(211) surface by density functional theory (DFT) calculations. The possible key intermediates formed during the hydrogenation of CO2 and as well as their further hydrogenated species during the production of methanol are examined thermodynamically and kinetically by computational means. It is found that the adhesion of a Ho atom on the Cu(211) surfa...
DFT-based ab-initio study of half-Heusler KCaP compound
An ab-initio study of structural, elastic, electronic and optical properties of KCaP compound with space group F (4) over bar 3m have been reported using the plane-wave pseudo-potential technique based on density functional theory under pressure effect. The elastic anisotropy of compound is investigated in terms of Poisson's ratio, shear modulus and Young's modulus with pressure effect. The electronic band structure calculations and charge densities are obtained. Optical properties are also investigated and...
DFT investigation of high temperature water gas shift reaction on chromium-iron mixed oxide catalyst
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As part of high temperature water gas shift reaction mechanism, CO adsorption and H2O adsorption on Fe3O4 (111) and chromium atom substituted Fe3O4 (111) slab surfaces are investigated by means of periodic DFT approach using VASP. Fe3O4 bulk structure has been computed including the Hubbard (U) parameter. One oxygen site (Ooct1) is studied as a probable site among the six Fe3O4 (111) terminations. Cr atom substitution on this surface is also examined. Cr atoms prefer being on the surface rather than in the ...
DFT study for the mechanical and electronic properties of Mg3BHx (x=l,4,7) compounds for hydrogen storage applications
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© 2019 Author(s).The electronic devices such as cell phones, laptops etc. are a necessary part of our daily life that requires portable power sources. Hydrogen being the most abundant element on the Earth, is an excellent energy carrier with high energy capacity that enable to use hydrogen storage methods in portable power sources. In addition, hydrogen storage could be essential to store the energy obtained from the renewable energy sources. The solid state hydrogen storage is an encouraging method for hyd...
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Türker, Burhan Lemi; Guemues, Selcuk (2009-01-01)
Two types of Cr(CO)(3) complexes of coronene have been considered theoretically at the level of DFT (B3LYP/6-31G(d)), in order to investigate some molecular orbital, electronic and thermodynamic properties. The effect of complexation on the stability and aromaticity of coronene has been investigated by NICS calculations. According to the results, both in the gas phase and in aqueous solution, B-type complex has been found to be more stable than the A-type, however, the energy difference is such that B to A ...
Citation Formats
Y. Kaya and I. Önal, “DFT+U Study on the Adsorption of NO on Pd and Rh Substituted CeO2 (110) Surfaces,” presented at the 3rd International Conference on CATALYSIS AND CHEMICAL ENGINEERING, Texas, Amerika Birleşik Devletleri, 2019, Accessed: 00, 2021. [Online]. Available: https://hdl.handle.net/11511/89853.