ACADEMIA

• CSIC seeks the support of CESGA to achieve more effective catalysts using hydrogen as fuel.
• The modeling of catalytic systems requires high computational capacity for rapid delivery of results.

Years ago we heard about alternative energy to increasingly scarce and expensive oil, and one of them is hydrogen, the most abundant chemical element in the universe. Most of the hydrogen from the Earth is part of chemical compounds such as hydrocarbons or water, whose molecules are formed, as we learn in school, two hydrogen atoms and one oxygen atom and its energy use is necessary to find ways produce more effective, a task that employs the Institute of Catalysis and Petrochemistry of the National Research Council (CSIC), with support from the Supercomputing Center of Galicia (CESGA).

Hydrogen, as noted, "Is an important energy carrier that is likely to become one of the ultimate clean fuel" in the future, explains Javier Carrasco Rodriguez, a researcher at the Institute of Catalysis and Petrochemistry, for whom "in conjunction with technologies energy conversion such as fuel cells, hydrogen has the potential to meet many of our future energy needs."

The key catalysts

But to use it as a viable alternative energy, it is necessary to go further in their study, explains the scientist as "part of our work in the Catalysis and Theoretical Modelling group is studying precisely the models of catalytic systems, where chemical reactions occur, especially designed for the production of hydrogen."

To study these systems, they "employ theoretical tools of quantum chemistry, in order to understand the most fundamental aspects involved in elementary chemical reactions of interest, thereby helping in optimizing the performance and the theoretical design of new catalysts for the production of hydrogen" and thus for energy production, a task that requires high computing power and for that, they used the supercomputer 'Finis Terrae' CESGA. The speed of delivery of outcomes is an essential requirement, if the aim is to establish trends in research to address issues and challenges of the future of energy. "In this sense, CESGA offers an excellent opportunity to ensure a rapid and steady pace that allows us to successfully meet our scientific objectives." Javier Carrasco points out that "the investigation that we developed in our group is critical," and it is "contributing to trying to understand how things work very basic level, this basic knowledge provides insights into the complex mechanisms that govern any practical application."

These studies will contribute to long-term goals set by the EU to develop new concepts in the use of chemical processes and materials associated with problems related to energy.