Theoretical study of hydrogen electrocatalysis on bimetallic nanostructures. Reactivity concepts

E. SCHULTE; E. SANTOS; P. QUAINO

Santa Fe

Conferencia; VI San Luis Conference on surfaces, interfaces and catalysis; 2018

Catalyticprocesses ocurring in an electrochemical environment are more complexthan those investigated in surface science. The chemistry of hydrogenon various surfaces and nanostructures has been explained by severalauthors [1], due to its fundamental and practical importance.Accordingly,our work is focused on the design of bimetallic nanostructuressupported on a foreign substrate, as electrocatalysts for thehydrogen reaction. The structures were moldeled as Ptn-Pdm,being n and m interger numbers, deposited on a gold (111) surface. Wehave analyzed various geometric arrangements (2D clusters as well aswires) and several chemical compositions (n and m), in order toassess differences in the reactivity and selectivity thereof [Fig.1].Inaddition, we have studied the adsorption of hydrogen on thesemetallic systems in different sites of high symmetry, in order todetermine the stability, reactivity, adsorption process and finally,to contribute in the design of electrocatalysts for the hydrogenreaction.p { margin-bottom: 0in; direction: ltr; color: rgb(0, 0, 0); text-align: justify; }p.western { font-family: "CMR10", "Times New Roman"; font-size: 11pt; }p.cjk { font-family: "SimSun", "宋体"; font-size: 11pt; }p.ctl { font-family: "CMR10", "Times New Roman"; font-size: 10pt; }a:link { color: rgb(5, 99, 193); }