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

作者：Zhao, Shuang; Zhao, Bo; Tian, XinZhe; Ren, YunLai; Yao, KaiSheng; Wang, JianJi^*; Liu, Junna; Ren, YunLi

来源：Journal of Physical Chemistry A, 2017, 121(27): 5226-5236.

DOI：10.1021/acs.jpca.7b04411

• GENERALIZED GRADIENT APPROXIMATION
• REDUCED GRAPHENE OXIDE
• ELECTRONIC-STRUCTURES
• GOLD CLUSTERS
• MAGNETIC-PROPERTIES
• ALLOY CLUSTERS
• BASIS-SETS
• AU-PD
• NANOPARTICLES
• ADSORPTION

Density functional theory calculations were performed to investigate the structural and energetic properties of trimetallic AuxPdyPtz, 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 AuxPdyPtz clusters toward one O-2 molecule is also evaluated in terms of the changes in geometry, adsorption energy, and charge transfer.

• 出版日期2017-7-13
• 单位河南大学