Density Functional Study of Trimetallic Au_xPd_yPt_z (x + y + z = 7) Clusters and Their Interactions with the O₂ Molecule

Abstract

Density functional theory calculations were performed to investigate the structural and energetic properties of trimetallic AuPdPt clusters with x + y + z = 7. The possible stable geometrical configurations with their electronic states are determined. We analyze the chemical order, binding energies, vertical ionization potential, electron affinity, and HOMO-LUMO gaps as a function of the whole concentration range. The affinity of AuPdPt clusters toward one O molecule is also evaluated in terms of the changes in geometry, adsorption energy, and charge transfer.

Regulate the coupling reaction of 4‐nitrothiophenol to 4,4′‐dimercaptoazobenzene by organic alkali

“…Their tendency to change increased as the pH; the Raman intensity of the reaction product also increases. Which was consistent with the results previously studied, in detail, hot electrons can reduce 4‐NTP and pH values can affect the reaction . This phenomenon aroused our interest in researching holes.…”

Optical Absorption of Small Palladium‐Doped Gold Clusters

“…We observe, in agreement with previous studies, that this transition occurs as the smallest possible cluster size of Au n Pd m (n + m = 4). [29,46,47] This 2D-3D geometry change possibly diminishes the absorption cross section and is therefore partially responsible for the overall absorption quenching accompanying Pd-doping. A similar theoretical prediction of a decrease in cluster polarizability with changing Ag n structure from planar to 3D at n = 7 has been discussed previously.…”

Metal‐Organic Framework Derived Ni2P/C Hollow Microspheres as Battery‐Type Electrodes for Battery‐Supercapacitor Hybrids

“…Derived from GCD curves of Figure b, the Ragone plots (Figure d) show our HSC can deliver a high energy density of 42.74 Wh/kg and 35.39 Wh/kg at power densities of 754.23 Wh/kg and 7000 W/kg, respectively. These values outperform those of the recently reported literatures on supercapacitors . Figure e shows the long cycle stability of sample‐0, sample‐0.2, sample‐0.4 and sample‐0.6 at a current density of 10 A/g and the retention rate was calculated based on the highest specific capacity during the charge and discharge cycles, and after 5000 cycles, the capacity retention of sample‐0.4 can still maintain 95 %.…”

“…Supercapacitors (SC), known as the electrochemical capacitors and ultracapacitors, have been regarded as one of the most promising energy storage devices in electric vehicles, electronics and other energy systems, owing to their high power density, fast charge/discharge rate and long lifespan . Based on their energy‐storage mechanism, supercapacitors are classified into electrical double layer capacitors (EDLC), pseudocapacitors and battery‐supercapacitor hybrids (BSH) .…”