Publication: Data-driven Design of Enhanced In-based Catalyst for CO2 to Methanol Reaction

Authors: Mohammad Khatamirad, Dr. Edvin Fako, Dr. Sandip De, Dr. Matthias Müller, Dr. Chiara Boscagli, Robert Baumgarten, Dr. Piyush Ingale, Raoul Naumann d'Alnoncourt, Dr. Frank Rosowksi, Prof. Dr. Stephan Schunk (hte GmbH)

ChemCatChem
Volume 15, Issue 16, 21 August 2023, e202300570

The environmental impact of unsustainable CO₂ emissions calls for immediate action. One of the main methods for large-scale reduction of CO₂ emissions is conversion of carbon dioxide to valuable feedstocks like energy carriers or chemicals. Realization of this goal requires catalysts showing high-performance characteristics under the relevant industrial conditions. In recent years, In₂O₃-based catalysts have been discussed as target materials for conversion of CO₂ to methanol in the presence of hydrogen. Optimization of this catalytic system via conventional routes requires massive resources in terms of extensive testing, synthesis, and characterization. In our study, we take an alternative approach and exploit high-throughput computation to create a database for oxygen vacancy formation energy and explore a large number of candidates, which motivates the selection of a subset of materials for the synthesis of bulk and supported catalysts, to be tested in hydrogenation of CO₂ to methanol. The method shows the impact, as results show improved performance for selected candidates, compared to the reference In₂O₃-system. This confirms the potential of the selected descriptors as criteria for a new way of targeted design of alternative catalysts.