Mollaamin, F.Shahriari, S.Monajjemi, M.2024-06-122024-06-122024.01.011990-7931https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=dspace_ku&SrcAuth=WosAPI&KeyUT=WOS:001235370400023&DestLinkType=FullRecord&DestApp=WOS_CPLhttps://hdl.handle.net/20.500.12597/33242In this article, the characterization of intermetallic MgAl and the possibility for hydrogen storage in the fuel cells through doping with transition metals including Ni, Pd, Pt, Cu, Ag and Au have been investigated. The importance of the electrical double layer at the interface between a metal and Mg/Al atoms together with its interaction with hydrogen molecule to produce initially electrostatic adsorption are highlighted. The important step in which molecules enable energy storage is production of a physical barrier where a physical adsorbed barrier of molecules prevent movement near the metal surface or decrease in metal reactivity where chemisorbed hydrogen molecule stick to active area on the metal surface. The projected density of state can also estimate a certain charge assembly between (Ni, Pd, Pt, Cu, Ag, Au) and MgAl surface which indicate the complex dominant of metallic features and an exact degree of covalent traits between transitions metals and MgAl surface during H-2 adsorption. In the nuclear magnetic resonance spectroscopy, it has been observed the remarkable peaks around metal elements of Ni, Pd, Pt, Cu, Ag, Au through the doping on the MgAl nanoalloy, however there are some fluctuations in the chemical shielding behaviors of isotropic and anisotropy attributes. Furthermore, all accounted Delta G(dop)(0) amounts are very close, which demonstrate the agreement of the measured specifications by all methodologies and the reliability of the computing values.eninfo:eu-repo/semantics/openAccessenergy storagefuel celltransition metals-doped MgAlhydrogen adsorptionCAM/LANL2DZdensity functional theoryArticle10.1134/S199079312402026X0012353704000233984181821990-7923