Simple model to study heterogeneous electrocatalysts

Autor(es)

Franco-Junior, Edison ^[1] ; Lopes, Ana Carolina G. ^[1] ; Suffredini, Hugo B. ^[1] ; Homem-de-Mello, Paula ^[1]

Afiliação do(s) autor(es)

^[1] Univ Fed ABC, Ctr Ciencias Nat & Humanas, BR-09210580 Santo Andre, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Journal of Power Sources; v. 273, p. 360-367, JAN 1 2015.
• Citações Web of Science: 0

Resumo

New electrocatalyst materials have been proposed to increase the performance of fuel cells. Experimental studies show that Pt and Pb metallic and oxide materials are quite efficient in the oxidation of alcohols and small organic molecules such as formic acid in advanced fuel cells. This work proposes a model for studying morphologically heterogeneous catalysts through quantum chemistry methods such as density functional calculations. For testing the model, we have experimentally studied the adsorption of small organic molecules, namely formic acid and methanol, on Pt and Pb electrodes. All methodologies we have tested can be employed for this kind of study, but M06 functional results correlate best with previous simulations of homogeneous catalysts and with experimental data obtained for homogeneous and heterogeneous electrodes. Our model indicates that the presence of a Pt-Pb interface is responsible for higher adsorption energies of these molecules, most likely due to the orientation of the organic molecules that should facilitate the oxidation process. (C) 2014 Elsevier B.V. All rights reserved. (AU)

• Processo FAPESP: 12/07810-5 - Estudos fundamentais e aplicados em interfaces do tipo água/óleo
• Beneficiário: Hugo Barbosa Suffredini
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 12/20653-6 - Modelos computacionais para o estudo do espectro de emissão de corantes sob a influência de nanopartículas metálicas
• Beneficiário: Edison Franco Junior
• Modalidade de apoio: Bolsas no Brasil - Doutorado