Density functional theory studies of electronic properties of PdAg/Pd surface alloys

Upshift of the d Band Center toward the Fermi Level for Promoting Silver Ion Release, Bacteria Inactivation, and Wound Healing of Alloy Silver Nanoparticles

“…The electronic property of d electron in pure and alloy Ag NPs was first theoretically investigated by density function theory (DFT) calculation. Thermodynamically, the doped metals (Au, Pt, and Pd) exhibit monomer model on M−Ag alloy NPs, meanwhile, Ag is more likely to be found at the surface because of its lower surface energy, and especially in position of low coordination number, 22 and consequently, the surface model for M (Au, Pt, and Pd)−Ag was built by orderly replacing the Ag atoms in the topmost surface layer with M (Au, Pt, and Pd) atoms and reoptimizing the geometries of the relative position of Ag and M atoms (Figure S4). Impressively, the d band centers of these Ag NPs relative to Fermi level (E f ) were calculated to be −4.12, −4.11, −3.95, and −3.94 eV for Ag, Au−Ag, Pt−Ag, and Pd−Ag NPs, respectively (Figures 3a and S4), clearly illustrating the upward shift behavior of d band centers to the Fermi level in alloy Ag NPs compared with pure Ag NPs.…”

The modulation mechanism of geometric and electronic structures of bimetallic catalysts: Pd13−mAgm (m=0–13) clusters for acetylene semi-hydrogenation

“…G Ads/Cluster , G Ads , G Cluster , G TS , G R and G P are the corresponding standard free energies at a finite temperature. The d-band center (ε d ) is defined as the following: 38,39…”

Pd coated one-dimensional Ag nanostructures: Controllable architecture and their electrocatalytic performance for ethanol oxidation in alkaline media

“…Furthermore, the 1D structures of PdAg-NWs, which possess smooth morphologies exposing less surface boundaries and highly selective crystal {100} facets [16,[82][83][84], can facilitate the electron transport. By analyzing the effect of Ag on the surface energy and electronic property of Pd{100}, Pd{110} and Pd{111} facets in PdAg [78], it is found that the stability and electric…”

“…This leads to diminish the orbital overlap and alter the width and center of Pd d-band electronic structure[77]. QuiangLi group[78] found that the d-band width of Pd in PdAg is more narrowed than in pure Pd, and the Pd d-band center shifts toward the Fermi level due to charge conservation to maintain the degree of d-band filling. As a result, the energy of anti-bonding state for the hybridization between metal d-band and bonding orbital of adsorbates is increased.…”