نتایج جستجو برای: adsorption and density functional theory

تعداد نتایج: 17047233  

Journal: Journal of Nanoanalysis 2016
Masoud Darvish Ganji, Nasim Ahmadian

Hydrogen storage capacity of Si-coated B80 fullerene was investigated based on density functional theory calculations within local density approximation and generalized gradient approximation. It is found that Si atom prefer to be attached above the center of pentagon with a binding energy of -5.78 eV. It is inferred that this binding is due to the charge transfer between the Si atom and B80 ca...

Journal: :IOP Conference Series: Earth and Environmental Science 2020

Journal: :journal of physical & theoretical chemistry 2009
a. kazemi babaheydari k. zare f. mollaamin

this study concerns about quantum chemical modeling behavior of 02 on cr (100)surface by using density functional theory (dft) by lanl2dz and 6 — 31g* basissets, we presented the results of our first principles electronic structure calculationson the 02 molecules and their interface with cr (100) surface. the chromium metalhas the body-centered cubic structure, and chromium cluster has five cr ...

2002
Wei-Xue Li Catherine Stampfl Matthias Scheffler

The oxygen/silver system exhibits unique catalytic behavior for several large-scale oxidation ~and partial oxidation! industrial processes. In spite of its importance, very little is known on the microscopic level concerning the atomic geometry and chemical nature of the various O species that form. Using densityfunctional theory within the generalized gradient approximation, the interaction be...

2018
James D Kubicki Nadine Kabengi Maria Chrysochoou Nefeli Bompoti

Density functional theory (DFT) calculations were performed on a model of a ferrihydrite nanoparticle interacting with chromate ([Formula: see text]) in water. Two configurations each of monodentate and bidentate adsorbed chromate as well as an outer-sphere and a dissolved bichromate ([Formula: see text]) were simulated. In addition to the 3-D periodic planewave DFT models, molecular clusters w...

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