Oxygen reduction reaction on different materials: theoretical studies

GUSTAVO DANIEL BELLETTI; ERICA SCHULTE; PAOLA QUAINO

Encuentro; 20th Topical Meeting of the International Society of Electrochemistry; 2017

The constant increase in the price of oil, the dwindling in its reserves, growing energy needs as well as problems associated with environmental pollution, among many other factors, have oriented the scientific world to search alternative technologies for the generation of clean energies in order to ensure sustainable development in economic, social and environmental terms. In this sense, one of the crucial points is clarifying the fundamental and mechanistic aspects that determine the electrocatalytic activity of electrode materials used in fuel cells. This information would be essential to achieve a rationaldevelopment of electrode materials leading to an improvement of the electrocatalytic activity and hence, in the operation of the device. In this framework, theoretical studies based on quantum-chemicalcalculations were performed to clarify energetic, geometric and electronic effects governing the electrocatalytic activity of different electrode materials for the oxygen reduction reaction (orr). Variousmetal surfaces as Au(100), Pt(100) and bimetallic systems were studied, and the influence of the electrolyte was analyzed. Our results show that a synergistic effect is detected in Pt-Au juntions, revealingchanges in the intermediate behaviour for the orr, mainly by modifications in the electronic structure of each metal.