A Theoretical Study of the Influence of Surface Structure on Chemisorption of Nitrogen on Iron Single-Crystal Faces
نویسندگان
چکیده
An Extended Ruckel (E. H.) calculation was performed for the energy of Fex clusters (with x = 9, 10, 13, 15, 18) that are used to model the 111, 100, 110 surface planes of an iron single-crystal. Interaction energies of atomic and molecular nitrogen with each cluster were calculated for different geometrical configurations of the system. From this data thermodynamic and kinetic considerations allowed the following order of reactivity of the different surfaces, in ammonia synthesis, to be estabilished : 111 > 100 > 110. Comparison with experimental results is more than satisfactory.
منابع مشابه
Investingation and Chemisorption study of Oxygen Atoms and Cr (100) surface by DFT calculation
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 ...
متن کاملCO Adsorption on the V (100) Surface: A Density Functional Study
Adsorption of CO molecule on the Vanadium surface has been studied by using of the DFT method with LANL2DZ,6-31G* and 6-31G** basis sets by GGA approximation of theory. Using periodic first principles simulations we investigate the interaction of oxygen molecule with regular V (100) surface. The limitation of this approach is the use of thin metallic slabs with a limited range for their coverag...
متن کاملA Theoretical Study of H2S and CO2 Interaction with the Single-Walled Nitrogen Doped Carbon Nanotubes
The physical adsorption of hydrogen sulfide and carbon dioxide gases on the zigzag (5,0) carbon nanotubes doped with nitrogen was investigated through the application of B3LYP/6-31G* at the level of theory on Gaussian 03 software. A variety of stable and high abundance structures of nitrogen doped carbon nanotubes were considered in order to study the interaction between the mentioned gases in ...
متن کاملA Theoretical Study of H2S and CO2 Interaction with the Single-Walled Nitrogen Doped Carbon Nanotubes
The physical adsorption of hydrogen sulfide and carbon dioxide gases on the zigzag (5,0) carbon nanotubes doped with nitrogen was investigated through the application of B3LYP/6-31G* at the level of theory on Gaussian 03 software. A variety of stable and high abundance structures of nitrogen doped carbon nanotubes were considered in order to study the interaction between the mentioned gases in ...
متن کاملNon-Dissociative Gas Adsorption with Different Chemisorption Geometries on Nanoporous Surfaces
Isotherm equation is one of the important scientific bases for adsorbent selection. There are different isotherms that do not account for an adsorbate, different chemisorption geometries on the nanoporous surface. It is interesting to introduce a general isotherm, which considers different chemisorption geometries of an adsorbate on nanoporous surfaces. In this study, an isotherm for non-dissoci...
متن کامل