Activation of a C60 Fullerene Molecule by Inserting a FCC Pt4 Platinum Surface

Abstract

The present study focused on the activation of C 60 fullerene molecule by attacking it with an FCC Pt 4 platinum surface around the outer surface. The calculations are carried out on DFT-Quantum Molecular Dynamics level of theory as implemented in Biovia Materials Studio modeling and simulation software. DMol 3 is used to calculate total energies, electronic charge density, HOMO-LUMO energies for the treatment of global reactivity under Koopmans scheme, where energies are obtained by single point calculations. In addition, we calculate global electronic parameters that explain the reactive behavior of C 60 Pt 4 complex. Based on these results: i) The binding energy 80.872 eV of the Pt 4 C 60 (AC) indicates that this system strongly chemisorbed. ii) Global electronic parameters shown indicate reactivity of activated complex. iii) The C 60 (AC) exhibit an increase area of 37.39% respect to pure C 60 molecule. iv) Through RDF is pore radius of 21.98 Å obtained for C 60 (AC), which corresponds to mesoporous material for diffusion of chemical species is excellent candidate for catalytic support with applications to fuel cells.