Study of the heterometallic bond nature in PdCu(111) surfaces
Article Abstract:
Ab initio molecular orbital cluster calculations based on the Hartree-Fock and density functional theory were utilized to describe the bonding between palladium (Pd) and copper (Cu) in two samples of the PdCu solution. The constrained orbital variation method was utilized to analyze interaction energy and core level binding forces in the bimetallic systems. A shift to higher binding energies (BE) was observed, despite a net negative charge on the surface of the Pd centers. However, the BE shift can not accurately indicate the charge transfer between the components of PdCu systems.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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Interaction of CO and NO with PdCu(111) surfaces
Article Abstract:
The structure, interaction and bonding mechanism of CO and NO to a Pd center located in two copper-rich bimetallic PdCU(111) surfaces and several coordination positions of the Pd(111) surface have been studied. The chemisorption of NO and CO on metal surfaces are necessary processes during the catalytic reduction of these molecules in industrial processes. Results reveal that the energy of interaction for CO is due to several factors of equal magnitude. For NO, the presence of a Cu atom introduces an ionic contribution to the reduction of the work function of the alloy.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
User Contributions:
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