First-principles study of the crystal structures and electronic properties of LaNi4.5M0.5 (M=Al, Mn, Fe, Co)

Effect of Al and Mn substitutions on hydrogen activation performances of La–Ni–Al–Mn alloy

“…By comparing the crystal structures of LaNi 5 (100)/(010) surface and LaNi 5 bulk, it can be found that hole site and La–Ni bridge site correspond to the 6 m and 12o sites in the bulk. According to reference [ 28 ], 6 m site in LaNi 5 bulk is a more preferable site than 12o. Moreover, in bulk structure, there exists ionic interaction between H and La while H is bonded covalently with Ni, and therefore resulting in H being stably adsorbed at Ni-top site and the shift of H at La-top site.…”

“…Ch.Y. Zhang et al [ 28 ] have also reported that Mn replacement for Ni can improve the stability of La–Ni–Mn alloys by performing density functional theory (DFT) calculations. In our previous works [ 29 , 30 ], our calculational results demonstrated that the substitutions of Ni by Al and Mn decrease the plateau enthalpies of La–Ni–Al–Mn alloy.…”

Electronic response of hydrogen storage intermetallics LaNi5 and LaNi4.5Co0.5: inelastic scattering experiment and ab initio calculations

“…09 eV) obtained by Zhang et al[7].4.2. Topology of Fermi surface FP-LAPW-PBEsol based FS topologies for LaNi 5 and LaNi 4.5 Co 0.5 alloys are demonstrated in figures 6 and 7, respectively.…”

“…Zareii et al [6] have presented physical and electronic properties of LaNi 5 compound before and after hydrogenation using experimental and theoretical approaches. Structural, stability and electronic properties of LaNi 4.5 M 0.5 (M=Al, Mn, Fe, Co) intermetallics have been computed by Zhang et al [7] using full potential-linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT).…”