Bicocca – Universita Degli Studi Di Milano
Quantum Chemical Simulations of Two Dimensional Materials for Energy Applications.
We use quantum chemical calculations to design novel electrode materials for electrochemical devices and fuel cells, which are as efficient as or even more capable than precious and environmental unfriendly metal electrodes (i.e. Pt, Pd, etc.). Gibbs free energies of reaction in an aqueous environment for the all the steps of reduction (at the cathode) or of oxidation (at the anode) are computed, for example, for the oxygen reduction reaction (ORR) or for methanol oxidation reaction (MOR), respectively.
Details of the reaction mechanisms and accurate cell onset- or over-potentials can be derived from the Gibbs free energy diagrams. The latter are computational quantities that can be directly compared to experimentally obtained cell overpotentials.
We use simulation codes, such as Quantum ESPRESSO, CRYSTAL14 and GAUSSIAN09, to investigate equilibrium geometries, electronic structures and activation barriers for all the reaction steps of the electrochemical processes.