2009/08/31 by Yanfang Li, Yu Yang, Yinghui Wei +1 · 11 citations
Chemical Engineering · Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Ammonia Synthesis and Nitrogen Reduction #Atom (system on chip) #Atomic physics #Chemical physics #Chemistry #Condensed matter physics #Dissociation (chemistry) #Doping #Electron #Electronic structure #Fermi level #Hydrogen Storage and Materials #Layer (electronics) #Materials science #Molecular physics #Nanotechnology #Physical chemistry #Physics #Surface layer #Work function #cond-mat.mtrl-sci #physics.chem-ph
paper · pdf · doi:10.1016/j.physleta.2009.12.011
published in Physics Letters A 374(7), 975-980 (Elsevier BV)
openalex publication_date 2009/12/10 · arxiv created 2011/10/27 · arxiv updated 2015/05/14 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
By using the density functional theory method, we systematically study the influences of the doping of an Al atom on the electronic structures of the Mg(0001) surface and dissociation behaviors of H2 molecules. We find that for the Al-doped surfaces, the surface relaxation around the doping layer changes from expansion of a clean Mg(0001) surface to contraction, due to the redistribution of electrons. After doping, the work function is enlarged, and the electronic states around the Fermi energy have a major distribution around the doping layer. For the dissociation of H2 molecules, we find that the energy barrier is enlarged for the doped surfaces. Especially, when the Al atom is doped at the first layer, the energy barrier is enlarged by 0.30 eV. For different doping lengths, however, the dissociation energy barrier decreases slowly to the value on a clean Mg(0001) surface when the doping layer is far away from the top surface. Our results well describe the electronic changes after Al-doping for the Mg(0001) surface, and reveal some possible mechanisms for improving the resistance to corrosion of the Mg(0001) surface by doping of Al atoms.