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Catalyst research: molecular probes require highly precise calculations


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IMAGE: Analysis of a cerium oxide catalyst using carbon monoxide probe molecules and infra-red reflection absorption spectroscopy.
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Credit: (Figure: IFG/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 reliable interpretation of experimental data. (DOI: 10.1103/PhysRevLett.125.256101).
Many important technologies, such as processes for energy conversion, emission reduction, or the production of chemicals, work with suitable catalysts only. For this reason, highly efficient materials for heterogeneous catalysis are gaining importa ....

Baden Wuberg , Alexei Nefedov , Pablog Lustemberg , Sandra Wiebe , Chengwu Yang , Yuemin Wang , Institute Of Functional Interfaces , Scientists Of Karlsruhe Institute Technology , Collaborative Research Center , Helmholtz Association , Institute Of Catalysis Research , Research University , Karlsruhe Institute , Physical Review Letters , Functional Interfaces , Calculation Time , Catalysis Research , Consejo Superior De Investigaciones Cient , Active Site , Heterogeneous Catalysis , Professor Felix Studt , Philipp Ple , Felix Studt , Vibrational Frequencies , சாண்ட்ரா விஎபே , நிறுவனம் ஆஃப் செயல்பாட்டு இடைமுகங்கள் ,