A DFT study of hydrogen storage on surface (110) of Mg1−xAlx (0 ≤ x ≤ 0.1)
| Autor: | Ernesto López-Chávez, I.E. Ramírez-Platón, E. Rojas-Hernández, G. Ramírez-Dámaso, Fray de Landa Castillo-Alvarado, F. Caballero, A. Cruz-Torres, R. Mondragón-Guzmán |
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| Rok vydání: | 2016 |
| Předmět: |
Hydrogen
Renewable Energy Sustainability and the Environment Chemistry Binding energy Energy Engineering and Power Technology chemistry.chemical_element Thermodynamics 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences 0104 chemical sciences Hydrogen storage Fuel Technology Adsorption Computational chemistry Chemisorption Phase (matter) Molecule Density functional theory 0210 nano-technology |
| Zdroj: | International Journal of Hydrogen Energy. 41:23388-23393 |
| ISSN: | 0360-3199 |
| DOI: | 10.1016/j.ijhydene.2016.08.202 |
| Popis: | One difficult aspect to be overcome within technology of hydrogen and fuel cells is hydrogen storage in solid phase materials. Theoretical studies are indispensable support to guide the experimentalist in the development of synthesis or characterization of new materials. DFT (density functional theory) was used to optimize the geometry, and at same time, to obtain final enthalpy of bulk alloys of Mg1−xAlx (0 ≤ x ≤ 0.10) and later it was possible to cleave bulk alloy in the direction of the plane (110) to obtain surface effects. 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. Values of chemisorption energy and repulsion of those alloys were obtained, as well as aluminum optimum concentration for adsorption of hydrogen. The value of binding energy for H2 molecule on magnesium surface is about 0.5 eV. |
| Databáze: | OpenAIRE |
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