![]() ![]() The value of binding energy for H 2 molecule on magnesium surface is about 0.5 eV. Values of chemisorption energy and repulsion of those alloys were obtained, as well as aluminum optimum concentration for adsorption of hydrogen. If more computational resources were available, more k-points would be added. Kpoint density: 1x1x1, all meshes were distributed via the Monkhorst-pack method (4). Exchange-correlation functional used was LDA-PWC (3). In the case of hexagonal close-packed (hcp) materials, Yao 45 investigated dynamics of defects in hcp Ti and reported that the GBs act as sinks of radiation-produced point defects, with efficiency. In this project, Materials Studio software was for DFT calculations. Finally, hydrogen molecules were added at the surface of MgAl in the direction (110) and optimized their geometry in order to obtain their final enthalpies of each one of these alloys. All calculations were carried out in the Dmol3(2) package in materials studio. Showing a cleavage of the metal bulk FCC crystal at the (110) plane.3. DFT (density functional theory) was used to optimize the geometry, and at same time, to obtain final enthalpy of bulk alloys of Mg 1− xAl x (0 ≤ x ≤ 0.10) and later it was possible to cleave bulk alloy in the direction of the plane (110) to obtain surface effects. Theoretical studies are indispensable support to guide the experimentalist in the development of synthesis or characterization of new materials. One difficult aspect to be overcome within technology of hydrogen and fuel cells is hydrogen storage in solid phase materials. ![]()
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