Ab initio and Artificial Intelligence methods for heterogeneous catalysis

Lucas Foppa

Publications

Publication: Lucas Foppa

• Materials Genes of CO2 Hydrogenation on Supported Cobalt Catalysts: An Artificial Intelligence Approach Integrating Theoretical and Experimental Data. 
  Ray Miyazaki,* Kendra Belthle, Harun Tüysüz, Lucas Foppa,* Matthias Scheffler, Journal of the American Chemical Society 146, 5433 (2024).
  
  
• Data-Centric Heterogeneous Catalysis: Identifying Rules and Materials Genes of Alkane Selective Oxidation
  Lucas Foppa,* Frederik Rüther, Michael Geske, Gregor Koch, Frank Girgsdies, Pierre Kube, Spencer Carey, Michael Hävecker, Olaf Timpe, Andrey Tarasov, Matthias Scheffler, Frank Rosowski, Robert Schlögl, Annette Trunschke*. Journal of the American Chemical Society, 145, 3427 (2023).
  
  
• Effects of Silica Modification (Mg, Al, Ca, Ti, and Zr) on Supported Cobalt Catalysts for H2-Dependent CO2 Reduction to Metabolic Intermediates
  Kendra S. Belthle, Tuğçe Beyazay, Cristina Ochoa-Hernández, Ray Miyazaki, Lucas Foppa, William F. Martin, and Harun Tüysüz*. Journal of the American Chemical Society, 144, 2132 (2022).
  
  
• Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites
  Lucas Foppa,* Thomas A. R. Purcell, Sergey V. Levchenko, Matthias Scheffler, Luca M. Ghiringhelli. Physical Review Letters 129, 55301 (2022).
  
  
• Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence
  Lucas Foppa,* Christopher Sutton, Luca M. Ghiringhelli, Sandip De,* Patricia Löser, Stephan A. Schunk, Ansgar Schäfer, Matthias Scheffler. ACS Catalysis 12, 2223 (2022).
  
  
• Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery
  Lucas Foppa,* Luca M. Ghiringhelli. Topics in Catalysis (2022).
  
  
• Materials Genes of Heterogeneous Catalysis from Clean Experiments and Artificial Intelligence
  Lucas Foppa,* Luca M. Ghiringhelli, Frank Girgsdies, Maike Hashagen, Pierre Kube, Michael Hävecker, Spencer J. Carey, Andrey Tarasov, Peter Kraus, Frank Rosowski, Robert Schlögl, Annette Trunschke, Matthias Scheffler. MRS Bulletin 46, 1016 (2021).
  
  
• Towards Experimental Handbooks in Catalysis
  Annette Trunschke,* Giulia Bellini, Maxime Boniface, Spencer J. Carey, Jinhu Dong, Ezgi Erdem, Lucas Foppa, Wiebke Frandsen, Michael Geske, Luca M. Ghiringhelli, Frank Girgsdies, Rania Hanna, Maike Hashagen, Michael Hävecker, Gregory Huff, Axel Knop-Gericke, Gregor Koch, Peter Kraus, Jutta Kröhnert, Pierre Kube, Stephen Lohr, Thomas Lunkenbein, Liudmyla Masliuk, Raoul Naumann d’Alnoncourt, Toyin Omojola, Christoph Pratsch, Sven Richter, Christian Rohner, Frank Rosowski, Frederik Rüther, Matthias Scheffler, Robert Schlögl, Andrey Tarasov, Detre Teschner, Olaf Timpe, Philipp Trunschke, Yuanqing Wang, Sabine Wrabetz. Topics in Catalysis 63, 1683 (2020).