(277c) Minimum Energy Path of Hydrogen in a Pt (111) Cluster

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