Modelado molecular de un ánodo de carbón activado como soporte de platino por medio de cálculos DFT

Abstract

In this paper we present the molecular modeling of an activated carbon anode as platinum support of a proton exchange membrane fuel cell (PEMFC), in which platinum (Pt) interacts as a catalyst supported in activated carbon (CA) with molecular hydrogen (H2) in order to break it or ionize it. The adsorption between CA and Pt is analyzed as an atom or as a minimum FCC(face-centered cubic) surface structure, to observe if there is any difference between activated and non-activated carbon in the Pt-H2 reaction. Using quantum calculations of the Density Functional Theory (DFT), the adsorption and the effect of activated carbon on platinum were investigated, using different carbon and platinum structures. Our results show that the activated carbons provide a stable support for the platinum catalysts, taking into account that the CA presents a well of lower potential energy to adsorb the platinum (physisorption), whereas an activated carbon has a potential energy well major (chemisorption).