Density functional theory study of palladium cluster adsorption on a graphene support

• DOI: 10.1039/d0ra01059f
• Publication Date: 2020-05-29T11:23:36Z
• Authors: Riaz Hussain; Muhammad Saeed; Muhammad Yasir Me...; Saif Ullah Khan; Muhammad Usman Khan; Muhammad Adnan; Mahmood Ahmed; Javed Iqbal; Khurshid Ayub
• Keywords: Coronene; HOMO/LUMO

The geometric, thermodynamic and electronic properties of Pd-graphene nanocomposites are comprehensively studied through quantum mechanical methods. Geometries these clusters optimized with the well-calibrated Minnesota functional M06-2X. adsorption energies calculated at M06-2X/LANL2DZ level show better agreement those from MP2/ANO-RCC-VDZP. Two different representative models for graphene, coronene hexabenzocoronene, used. analysis reveals that interaction increase size adsorbed cluster. However, Pd n /hexabenzocoronene, a sudden drop Pd8/hexabenzocoronene. difference in behavior between /hexabenzocoronene /coronene is attributed to edge effect present coronene. properties, including highest occupied molecular orbital (HOMO) lowest unoccupied (LUMO), Fermi level, electrostatic potential (MEP), dipole moment, vertical ionization (VIP), electron affinity (VEA), chemical hardness (η), softness (S) (μ) studied. VIP VEA reveal stable nature least reactivity. HOMO-LUMO energy gaps reduced cluster size. irregular trends, where most favorable obtained Pd7/coronene Pd10/coronene.