Atomic hydrogen adsorption and incipient hydrogenation of the Mg(0001) surface: A density-functional theory study

2009/04/28 by Li, Yanfang, Zhang, Ping, Sun, Bo +2
#FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Other Condensed Matter (cond-mat.other)

paper · doi:10.48550/arxiv.0904.4387

Abstract

We investigate the atomic hydrogen adsorption on Mg(0001) by using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics is systematically studied for a wide range of coverage and adsorption sites. In the coverage range 0

Related

• First-Principles Calculation of Mg(0001) Thin Films: Quantum Size Effect and Adsorption of Atomic Hydrogen
• Hydrogen Dissociation and Diffusion on Transition Metal(=Ti,Zr,V,Fe,Ru,Co,Rh,Ni,Pd,Cu,Ag)-doped Mg(0001) Surfaces
• THEORY OF HYDROGEN CHEMISORPTION ON METAL SURFACES
• Accentuating the Competency of 3d Transition Metal Doped Mg₄ Clusters towards Molecular Hydrogen Adsorption: A DFT Study
• A study of Mg adsorption on Si(001) surface from first principles