Electronic and magnetic properties of Pd-Ni multilayers: Study using density functional theory

A theoretical view of 1,3-butadiene selective hydrogenation toward cis-2-butene on PdNi layered catalyst

“…Despite that here this reaction was not evaluated on Pd(1 1 1) with the 13BD adsorbed in di--cis site, nevertheless we could to appeal to the results previously published work for the partial hydrogenation of 13BD adsorbed on 1,2,3,4-tetra-site, where a reaction barrier of 1.01 eV was obtained [23]. As it was outlined in the last work, the shortening of lattice parameter from Pd (1 1 1) to Pd/Ni(1 1 1), from 3.97 to 3.64Å, produces the decrease of surface Pd Pd interatomic distances from 2.82 to 2.57Å [29,40]. The smaller interatomic distance on Pd/Ni (1 1 1) is compatible with a more stresses structure and a higher destabilization of 13BD, compared with Pd(1 1 1), and it is possible that for this reason the 13BD molecule is more activated on Pd/Ni(1 1 1) than on Pd(1 1 1) surface.…”

“…This gap was optimized and a value of ∼15Å was adequate to avoid the interaction between slabs. The structural, electronic and magnetic properties of Pd/Ni(1 1 1) was previously analyzed considering the ferromagnetic condition acquired by the Pd overlayer epitaxially deposited on the Ni(1 1 1) surface [40]. The Pd Pd interatomic distances in the first layer were optimized to 2.57Å.…”

First-principles calculations of electronic and magnetic properties of Ni3Pd and Pd3Ni

“…Finally, it is worth to mention that recent first-principles calculations in Pd-Ni multilayers also show that the Ni moment is significantly enhanced due to hybridization effects as well as how the Pd atoms are strongly polarized when compared with the pure metal [12]. The Ni moment was observed to increase with the increase in the number of Pd layers piled up over Ni layers.…”

Magnetic studies in evaporated Ni/Pd multilayers

“…The low-temperature magnetization (per unit volumes of the Ni content) was found to reach values higher than that of pure Ni. Recently, the calculations using density functional theory performed for different Ni/Pd multilayers reveal that the important magnetic moment of Ni is significantly enhanced according to t Pd increases due to hybridization effects between Pd and Ni mostly localized at the interface [8]. The results also indicate that Pd atoms are strongly polarized in the studied systems when compared to the pure metal.…”