Ab initio predictions for elementary adsorption and reaction steps in heterogeneous catalysis

Experimental kinetic studies deal with complex reaction networks, whereas computational studies can provide energy barriers, reaction energies and pre-exponentials for individual reaction and adsorption steps. If made with sufficient, i.e. chemical, accuracy, computational predictions are very useful to check critical steps in microkinetic models. This we demonstrate for hydrocarbon activation by acidic zeolites, in particular proton exchange and cracking of alkanes as well as the formation of π-complexes, alkoxides, and carbenium ions from alkenes. For the oxidative coupling of methane on Li-doped MgO this has lead to a revision of the well-established Lunsford mechanism.


Joachim Sauer photo

Joachim Sauer is Senior Researcher at Humboldt University in Berlin where he was Professor of Theoretical Chemistry from 1993 – 2017. He has got the Dr. rer. nat. degree in Chemistry from Humboldt University in (East-)Berlin in 1974.

He is known for development and applications of quantum chemical methods in surface science, adsorption and catalysis. He has published more than 400 research papers, notably in the area of modeling the structure and reactivity of transition metal oxides, zeolites and metal-organic frameworks, and he has given more than 500 invited lectures. He is one of the editors of Journal of Catalysis.

Among other awards, he has received the Schrödinger medal of the World Association of Theoretical and Computational Chemists, the Francis Gault Lectureship of the Federation of European Catalysis Societies and the ACS Award 2023 in Surface Chemistry. He is member of the German National Academy Leopoldina and Foreign Member of the Royal Society.

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