【摘 要】
：
The H2 adsorption and dissociation on Pdn(n=4,6,13,19,55)clusters were studied with GGA-DFT.The adsorption energies |Ead| decrease from 0.81,0.67,0.64 to 0.
【机 构】
：
State Key Laboratory of Fine Chemicals,Dalian University of Technology,Dalian 116024,China
论文部分内容阅读
The H2 adsorption and dissociation on Pdn(n=4,6,13,19,55)clusters were studied with GGA-DFT.The adsorption energies |Ead| decrease from 0.81,0.67,0.64 to 0.45eV for H2 adsorbed on the Pdn(n=4,6,13,19),and increase to 0.51eV on the Pd55.Compared adsorption energies with energy barriers,the H2 dissociation is energetically favorable.Energy barriers of the H2 dissociation decrease from 0.41,0.40 to 0.058eV on the Pdn(n=4,6,13)and increase to 0.18 and 0.20eV on the Pdn(n=19,55).The Hirshfeld charge revealed that charge-transfer from Pdn to H2 increases upon adsorption-dissociation.PDOS showed that the s-band of H2 shifts toward Fermi level and d-band of the Pd4-2H complexes is more delocalized upon H2 dissociation.Present results showed structure sensitivity of the H2 adsorption-dissociation on the Pdn clusters due to inherent size changes.
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