Catalyst research: molecular probes require highly precise calculations

(Karlsruher Institut für Technologie (KIT) ) Catalysts are indispensable for many technologies. To further improve heterogeneous catalysts, it is required to analyze the complex processes on their surfaces, where the active sites are located. Scientists of Karlsruhe Institute of Technology (KIT), together with colleagues from Spain and Argentina, have now reached decisive progress: As reported in Physical Review Letters, they use calculation methods with so-called hybrid functionals for the rel...