CORDIS Project
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This research project seeks to improve the accuracy of predicting chemical reactions on metal surfaces, which is crucial for catalysis. It focuses on developing computational methods to understand reaction dynamics and the effects of surface interactions, ultimately aiding in the production of chemicals.
This proposal attacks the four major challenges facing theorists who aim to make accurate predictions for reactions of molecules on metal surfaces.
The research is curiosity driven, but also of practical importance to an accurate description of heterogeneous catalysis, which enables the production of > 90% of man made chemicals.
The central goal is to enable the ab initio computation of chemically accurate barrier heights for reactions with metal surfaces of catalytic interest.In the first chall…
UNIVERSITEIT LEIDEN
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