Oxygen Reduction Reaction on diferent materials: thoeretical studios

G. BELLETTI; E. SCHULTE; P. QUAINO

Buenos Aires

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 rational development 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-chemical calculations were performed to clarify energetic, geometric and electronic effects governing the electrocatalytic activity of different electrode materials for the oxygen reduction reaction (orr). Various metal 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, revealing changes in the intermediate behaviour for the orr, mainly by modifications in the electronic structure of each metal.