Electrochemical Behavior By DFT of Nanostructured Carbon Surfaces Modified By S or N

Thursday, 1 June 2017: 17:00
Churchill C1 (Hilton New Orleans Riverside)
E. Montiel-Macias (Instituto Tecnológico de Cancún, Department of Chemical Engineering, Texas A&M University), P. B. Balbuena (Department of Chemical Engineering, Texas A&M University), and Y. Verde Gómez (TECNM / Instituto Tecnológico de Cancún)
The oxygen reduction reaction (ORR) is the principal reaction at the cathode side in low-temperature fuel cells (e.g., polymer electrolyte fuel cells (PEFCs), direct methanol fuel cells (DMFCs)) and in metal-air batteries. Due to the slow ORR kinetics and stability issues of the catalyst in the electrochemical environment of fuel cells, precious metals are used for promoting the ORR at the cathode side. However, due to the scarcity and high cost of precious metals, alternatives to replace or reduce the amount of the metal are necessary. As a promising alternative, new carbon nanomaterials doped with heteroatoms as N and S have been investigated. To characterize this alternative, first-principles computational methods are useful tools to explain the influence of heteroatom doped carbon materials on the adsorption/reaction phenomena associated with the ORR. In this context, we present the electrochemical behavior of the surface reactions on nanostructured carbon materials doped with sulfur or nitrogen, by computational modeling using density functional theory (DFT). We discuss the adsorption/reaction phenomena occurring during synthesis and catalysis processes on carbon structures modified with dopant S or N atoms. The analysis is related to the experimental synthesis and electrochemical performance of the new materials.