Sistema de Eventos Acadêmicos da UFMT, IX Mostra da Pós-Graduação

Tamanho da fonte: 
Glycerol adsorption energy onto Pt and PtSn (001) surfaces using density functional theory and vdW corrections
Raquel Costabile Bezerra, Hidenbergue Ordozgoith Frota, Kelson Mota Teixeira de Oliveira, Raimundo Ribeiro Passos

Última alteração: 02-10-17


The glycerol is a very versatile molecule that has a wide applicability, among them the promising use as a fuel for fuel cells, in which glycerol is oxidized to provide protons and electrons. The adsorption of this molecule on the surface of the catalyst (usually a metal or metal alloy) is a fundamental step for the oxidation of this alcohol. Therefore, in this work, the glycerol adsorption on Pt and PtSn surfaces in plane 001 was studied using the density functional theory with and without the van der waals correction to perform computational computations in order to better understand the adsorption process of glycerol on such surfaces.