Search results for " metal surface"

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Adsorbed CO on group 10 metal fragments: A DFT study

2009

DFT calculations on the helicopter and cartwheel rotations of one CO molecule adsorbed at the bridge site on metal-surface fragments, characterized by two (M(8)) or three (M(14)) metal-atom layers (M = Ni, Pd, Pt) were performed by the B3LYP[LANL2DZ+6-31 g(d,p)] method, to rationalize the adsorption energetics and the steric hindrance characteristics of surface CO molecules. Potential Energy Surfaces were obtained, either fixing the C-O bond-length or allowing it to change. The behavior of the three metals, as obtained from the study of the configurational space characterizing the CO adsorption on the fragments was explained on the basis of the interaction energies involved in the different…

ChemistryGeneral Chemical EngineeringDFT Infrared spectroscopy quantum chemistry metal surfaceInfrared spectroscopyGeneral ChemistryLibrary and Information SciencesQuantum chemistryComputer Science ApplicationsMetalCrystallographyAdsorptionGroup (periodic table)Settore CHIM/03 - Chimica Generale E Inorganicavisual_artvisual_art.visual_art_mediumMolecule
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NAOs and vdW‐DF for simulating co‐adsorption of water and polyols on metal surfaces

2015

The computational approach employed in this study is based on the combined use of numerical atomic orbitals (NAOs), which are recognized as highly efficient basis sets, and different parameterization of vdW-DF exchange-correlation functionals, namely DRSLL and KBM as implemented in the SIESTA code.

Settore CHIM/03 - Chimica Generale E InorganicaPolyols metal surface DFT
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