Nickel and copper doped palladium clusters from a first‐principles perspective

Abstract

A complete study on the evolution of structures and the variation of the energy properties of MPdn−1 (M = Ni and Cu; n = 2‐13) clusters is presented. The study was performed employing auxiliary density functional theory. The obtained results were compared with the results of Pdn clusters studied with the same methodology. For each cluster size, several structures were studied to determine the lowest energy structures. The initial structures for the geometry optimization were taken along ab initio Born‐Oppenheimer molecular dynamics trajectories. Different potentials energy surfaces were studied. All cluster structures were fully optimized without any symmetry restriction. Stable structures, frequencies, spin multiplicities, averaged bond lengths, spin density plots, different energy properties, dipole and magnetic moments as well as charge transfers are reported. This investigation indicates that the palladium clusters doped with a Ni atom are the most stable and potentially the most chemical active ones.

Theoretical study of PdNi and PdCu clusters embedded on graphene modified by monovacancy and nitrogen doping

“…The resulting low‐lying energy isomers for bare Pd 4 Ni 4 and Pd 4 Cu 4 clusters were characterized by numerical frequency analyses calculations to discriminate between minima and other types of extrema (with one or more imaginary frequencies). The advantage of the working procedure here employed in using BOMD simulations to better explore the PES of complexes transition metal systems such as the ones studied in this work has been already documented in previous studies 40–45 …”

“…The advantage of the working procedure here employed in using BOMD simulations to better explore the PES of complexes transition metal systems such as the ones studied in this work has been already documented in previous studies. [40][41][42][43][44][45] After obtaining the most stable structures of Pd 4 Ni 4 and Pd 4 Cu 4 clusters, to study the properties of Pd 4 Ni 4 and Pd 4 Cu 4 clusters supported on graphene with defects, a dicircumcoronene (C 96 H 24 ) structure was used as pristine graphene because this structure has been widely employed for this purpose in previous studies. 39,[46][47][48][49] The structures of the SVG and PNG used in this work are graphically illustrated in Figure 1.…”

On the Ground State Structures of Bimetallic Ni<em>_m</em>Cu<em>_n</em> (<em>m</em> + <em>n</em> &#x02264; 6) Clusters and Their Reactivity toward O₂

“…Over the last decade, transition bimetallic clusters have received increasing attention owing to their different physical and chemical properties compared to their pure counterparts. [1][2][3][4][5][6][7] Because of their unique properties, these bimetallic clusters can be utilized in various technological applications such as catalysis, electronics, and medicine, among others. [8][9][10] Specifically, in the field of catalysis, interest in NiCu bimetallic nanoparticles has steadily grown, largely due to their promising catalytic efficiency.…”

Stability, Energetic, and Reactivity Properties of NiPd Alloy Clusters Deposited on Graphene with Defects: A Density Functional Theory Study

“…Over the last decade, bimetallic clusters or nanoparticles have received increasing attention owing to their different physical and chemical properties compared with their pure counterparts [1][2][3][4][5][6][7][8][9][10]. Due to their unique properties, these clusters can be utilized for various technological applications in the fields of catalysis, electronics, and medicine, among others [11][12][13][14].…”