Green chemistry from a computational point of view: New low cost materials to produce and take profit of hydrogen

Sergi Posada, Oriol Lamiel, Alberto Figueroba

Computational science has landed in our lives complementing experimental techniques with the goal of opening an advanced, economic, and environmentally friendly way to do science.

In this talk we want to illustrate the tremendous benefits computational studies provide applied to one of the most promising near-future fuels: Hydrogen.

Hydrogen is one of the most clean fuels in the world. Nevertheless, its industrial applications in fuel cell technology are often hindered due to their expensive production combined with its very low efficiency. Therefore, one of the most attractive challenges in catalysis is to synthesize materials to produce hydrogen using water in order to dramatically reduce its production prize and, at the same time, to design new low cost materials capable to increase the energetic efficiency of the hydrogen dissociation.

However, from an experimental point of view, these facts imply enormous (and expensive) efforts, in which residues generation might be significantly remarkable. Thus, computational simulation can contribute to obtain the optimal structure, stoichiometry, shape and size of the catalytic materials reducing drastically the number of experiments, waste generation and costs, together with promoting a new and clean fuel which can substitute (in the future) petroleum derivatives.