Title of article
Resonating valence bond mechanism of the H2 dissociation on Pd surface
Author/Authors
Ferreira، نويسنده , , Joacy V. and Pavمo، نويسنده , , Antonio C.، نويسنده ,
Issue Information
هفته نامه با شماره پیاپی سال 2008
Pages
4
From page
1964
To page
1967
Abstract
Resonating valence bond theory combined with DFT calculations permit to build a simple model for the dissociation of H2 on palladium surface. Based on analysis of the electron transfer and total energy for different geometries of the Pd2–H2 and Pd5–H2 systems it is found that the predissociative state corresponds to a tilted molecule adsorbed on the surface.
Keywords
DFT calculations , Palladium surface , Hydrogen chemisorption
Journal title
Surface Science
Serial Year
2008
Journal title
Surface Science
Record number
1703301
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