In the chemical industry the majority of processes are facilitated by catalysts. Renewable and green energy scenarios also rely heavily on electro-catalysts, photocatalyisis, e.g., for the production of hydrogen. Materials that are currently dominating the market that act as catalysts, are those mainly supported by nobel metal elements (i.e., Pt, Ru, Ir), which will thus hinder respective market viability due to the high cost and scarcity of these elements. Extensive work has consequently been devoted to the search of alternative and cost-effective materials to improve catalytic efficiency.
While the discovery of catalysts has often relied on trial and error experimental techniques, the establishment of design rules has significantly improved the speed with which new catalysts are being discovered. Computational modeling is the key component of catalysis research and calculations are very useful since these provide an interpretation of spectroscopic data and verification of catalytic mechanisms.
