G Ramos-Sanchez

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Density functional theory calculations are used to elucidate the interactions of platinum clusters with graphite; the results are analyzed in terms of geometry, and energetic and electronic properties. Adsorption of platinum clusters from 1 to 38 atoms is evaluated on a 3-layer graphite model structure. The approach includes van der Waals interactions,(More)
New materials with high intercalation capacity are needed for cathodic materials in order to overcome small capacities at high discharge rates in Li-ion batteries. High intercalation capacities have been reported in the experimental setup using iron phthalocyanine (FePc) as cathodic material; however the real intercalation capacity and the chemistry(More)
Theoretical/computational methods have been extensively applied to screen possible nano-structures attempting to maximize catalytic and stability properties for applications in electrochemical devices. This work shows that the method used to model core@shell structures is of fundamental importance in order to truly represent the physicochemical changes(More)
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