O 111: Heterogeneous Catalysis II
Freitag, 22. März 2024, 10:30–12:30, TC 006
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10:30 |
O 111.1 |
Fast Screening of Metal Alloys for CO2 Activation by Ab initio Calculations and Local AI Rules — •Herzain I. Rivera-Arrieta, Matthias Scheffler, and Lucas Foppa
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10:45 |
O 111.2 |
Ni-In Synergy in CO2 Hydrogenation to Methanol Explained by Microkinetic Models — •Francesco Cannizzaro, Bart Klumpers, Ivo A. W. Filot, and Emiel J. M. Hensen
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11:00 |
O 111.3 |
Systematic evaluation of trends in CO2 reduction on metal–nitrogen–carbon systems from first principles — •Sze-Chun Tsang, Sihang Liu, and Georg Kastlunger
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11:15 |
O 111.4 |
High-throughput catalyst screening for CO2 to methanol conversion with machine-learned force-fields — •Ondřej Krejčí, Prajwal Pisal, and Patrick Rinke
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11:30 |
O 111.5 |
Exploring Unsupervised Learning for Analysis of Adsorption Energy Distributions in CO2 to Methanol Synthesis — •Prajwal Pisal, Ondrej Krejci, and Patrick Rinke
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11:45 |
O 111.6 |
The contribution has been withdrawn.
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12:00 |
O 111.7 |
The contribution has been withdrawn.
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12:15 |
O 111.8 |
Accelerating Catalyst Discovery through Efficient Exploration of a Complex Design Space — •Charles W.P. Pare, Christian Kunkel, Frederic Felsen, Frederik Rüther, Sina Stocker, Robert Baumgarten, Esteban Gioria, Raoul Naumann d’Alnoncourt, Christoph Scheurer, Frank Rosowski, and Karsten Reuter
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