Theoretcal study of hydrogen electrocatalysis on bimetallic nanostructures. Reactvity concepts.

ELIZABETH SANTOS; ERICA SCHULTE; PAOLA QUAINO

Santa Fe

Conferencia; VI San Luis conference; 2018

Intec

Catalytic processes ocurring in an electrochemical environment are more complex than those investigated in surface science. The chemistry of hydrogen on various surfaces and nanostructures has been explained by several authors [1], due to its fundamental and practical importance.Accordingly, our work is focused on the design of bimetallic nanostructures supported on a foreign substrate, as electrocatalysts for the hydrogen reaction. The structures were moldeled as Ptn-Pdm, being n and m interger numbers, deposited on a gold (111) surface. We have analyzed various geometric arrangements (2D clusters as well as wires) and several chemical compositions (n and m), in order to assess differences in the reactivity and selectivity thereof [Fig. 1].In addition, we have studied the adsorption of hydrogen on these metallic systems in different sites of high symmetry, in order to determine the stability, reactivity, adsorption process and finally, to contribute in the design of electrocatalysts for the hydrogen reaction.