Resonating valence bond mechanism of the H2 dissociation on Pd surface |
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| Authors: | Joacy V Ferreira Antonio C Pavão |
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| Institution: | Departamento de Química Fundamental, Universidade Federal de Pernambuco, Recife, PE 50740-540, Brazil |
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| 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. |
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