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A DFT study of the interaction of bimetallic Pt-Sn with Ethanol

Irineo-Pedro Zaragoza, Ruben Santamaria, Xim Bokimi, V. Estrella, Víctor Castellanos

Abstract


The study of the interaction of metallic with ethanol is important to understand alternative forms of generating electric energy. In this context, the interaction of the bimetallic Pt-Sn with ethanol is investigated using molecular dynamics in combination with density functional theory. Different interaction channels are determined by changing the initial conditions in the simulation, however, only one of them results in the catalysis of ethanol, producing in the fragmentation OH and H. The changes of the electronic energy, kinetic energy, electron density, HOMO and LUMO molecular orbitals and charge distribution some the relevant variables are used to characterize the interaction of the compounds with time. The results indicate that the Sn atom of the bimetallic compound plays a major role in the catalytic process.


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