Minimum energy path of hydrogen in a Pt(111) cluster

MARCHETTI, JORGE; GONZALEZ, ESTELA; JASEN, PAULA; JUAN, ALFREDO

Merlo, San Luis

Congreso; 91 Reunión Anual Asociación de Física Argentina; 2006

On this work it was studied the intheraction of hydrogen with a cluster of Platinum (111) used the ASED-TB theatrical quantum method. The cluster was represented by a slab of seven layers of Pt. It have being studied the effect of this substrate on the density of state (DOS) and the overlap populations (COOP). Energy surfaces have being also obtained used functional density theory. Using this methods it has being obtained the paths that required to go through the cluster from one side to the other requiring the minimum of energy to do that. This results allow us to know better the interaction of this molecule whit a metal cluster such as platinum. Our results are useful in fuel cell design and technology and electrochemical engeneering.