Person
Dr. Lucas Foppa
Member since 03/2019
Phone: +49 30 8413 4802
Room: T 1.08
Email: foppa@fhi.mpg.de
RESEARCH TOPICS
RESEARCH GROUP: Ab initio and Artificial Intelligence methods for heterogeneous catalysis
Heterogeneous catalysis
METHODS
- Density functional theory
- Symbolic regression
- Subgroup discovery
2026
Articles
Akhil S. Nair, L. Foppa, M. Scheffler,
Interpretable Bayesian Optimization for Catalyst Discovery.
Submitted for publication December 17, 2025, https://chemrxiv.org/engage/chemrxiv/article-details/69397f1608e316a05f7a04b2
Preprint Download (2025): ChemRxivAkhil S. Nair, L. Foppa,
A Critical Examination of Active Learning Workflows in Materials Science.
Submitted for publication January 9, 2026, https://arxiv.org/abs/2601.05946
Preprint Download (2026): arXivL. Foppa, M. Scheffler,
Rethinking Catalysis: Interpretable AI and Description of Real-World Conditions via Materials Genes.
Faraday Discuss., 2026, Accepted Manuscript, https://doi.org/10.1039/D5FD00137D
Download (2026): pdfJ. Behler, G. Csanyi, L. Foppa, K. Kang, M. F. Langer, J. T. Margraf, Akhil S. Nair, T. A. R. Purcell, P. Rinke, M. Scheffler,
Workflows for Artificial Intelligence.
Submitted for publication in "Roadmap for Advancement of the FHI-aims Software Package", September 5, 2024;
https://doi.org/10.26434/chemrxiv-2024-vw06p
Preprint Download (2024): ChemRxivI. Kowalec, H. I. Rivera-Arrieta, Z. Lu, L. Foppa, M. Scheffler, C. R. A. Catlow, and A. J. Logsdail,
Role of monodentate formate in product selectivity for CO2 hydrogenation on Pd-based alloy catalysts.
Faraday Discuss., 2026, Accepted Manuscript, https://doi.org/10.1039/D5FD00125K
Download (2026): pdf
2025
Articles
Akhil S. Nair, L. Foppa, M. Scheffler,
Materials-Discovery Workflows Guided by Symbolic Regression: Identifying Acid-Stable Oxides for Electrocatalysis.
npj Comput Mater 11, 150 (2025), https://doi.org/10.1038/s41524-025-01596-4
Download (2025): pdfL. Foppa, M. Scheffler,
Coherent Collections of Rules Describing Exceptional Materials Identified with a Multi-Objective Optimization of Subgroups.
Digit. Discov. 2025, 4, 2175-2187; https://doi.org/10.1039/D5DD00174A
Download (2025): pdfH. I. Rivera-Arrieta, L. Foppa,
Rules Describing CO2 Activation on Single-Atom Alloys from DFT-meta-GGA Calculations and Artificial Intelligence.
ACS Catal. 2025, 15, 4, 2916–2926; https://doi.org/10.1021/acscatal.4c07178
Download (2025): pdfJ. M. Mauß, Klara S. Kley, R. Khobragade, N.-K. Tran, J. de Bellis, F. Schüth, M. Scheffler, L. Foppa,
Modeling Time-On-Stream Catalyst Reactivity in the Selective Hydrogenation of Concentrated Acetylene Streams under Industrial Conditions via Experiments and AI.
ACS Catal. 2025, 15, XXX, 12652–12665, https://doi.org/10.1021/acscatal.5c02226
Download (2025): pdfAkhil S. Nair, L. Foppa, M. Scheffler,
Materials Database from All-electron Hybrid Functional DFT Calculations.
Sci Data 12, 1518 (2025), https://doi.org/10.1038/s41597-025-05867-z
Download (2025): pdf
2024
Articles
G. Bellini, G. Koch, F. Girgsdies, J. Dong, S. J. Carey, O. Timpe, G. Auffermann, M. Scheffler, R. Schlögl, L. Foppa, A. Trunschke,
CO Oxidation Catalyzed by Perovskites: The Role of Crystallographic Distortions Highlighted by Systematic Experiments and Artificial Intelligence.
Angew. Chem. Int. Ed. 2024 DOI: 10.1002/anie.202417812
Download (2024): ChemRxivM. Boley, F. Luong, S. Teshuva, D. F. Schmidt, L. Foppa, M. Scheffler,
From Prediction to Action: The Critical Role of Proper Performance Estimation for Machine-Learning-Driven Materials Discovery.
In Roadmap on Data-Centric Materials Science, Section 2.1.
Modelling Simul. Mater. Sci. Eng. 32, 063301; https://doi.org/10.1088/1361-651X/ad4d0d
Download (2024): pdfL. Foppa, M. Scheffler,
Towards a Multi-Objective Optimization of Subgroups for the Discovery of Materials with Exceptional Performance.
In Roadmap on Data-Centric Materials Science, Section 2.3.
Modelling Simul. Mater. Sci. Eng. 32, 063301; https://doi.org/10.1088/1361-651X/ad4d0d
Download (2024): pdfR. Miyazaki, K. S. Belthle, H. Tüysüz, L. Foppa, M. Scheffler,
Materials Genes of CO2 Hydrogenation on Supported Cobalt Catalysts: An Artificial Intelligence Approach Integrating Theoretical and Experimental Data.
J. Am. Chem. Soc. 2024, 146, 8, 5433–5444; https://doi.org/10.1021/jacs.3c12984
Download (2024): pdfR. Miyazaki, S. Faraji, S. Levchenko, L. Foppa, M. Scheffler,
Vibrational frequencies utilized for the assessment of exchange-correlation functionals in the description of metal-adsorbate systems: C2H2 and C2H4 on transition-metal surfaces.
Catal. Sci. Technol., 2024,14, 6924-6933; https://doi.org/10.1039/D4CY00685B
Download (2024): pdfS. Bauer, P. Benner, T. Bereau, V. Blum, M. Boley, C. Carbogno, C. R. A. Catlow, G. Dehm, S. Eibl, R. Ernstorfer, Á. Fekete, L. Foppa, P. Fratzl, C. Freysoldt, B. Gault, L. M. Ghiringhelli, S. K. Giri, A. Gladyshev, P. Goyal, J. Hattrick-Simpers, L. Kabalan, P. Karpov, M. S. Khorrami, C. Koch, S. Kokott, T. Kosch, I. Kowalec, K. Kremer, A. Leitherer, Y. Li, C. H. Liebscher, A. J. Logsdail, Z. Lu, F. Luong, A. Marek, F. Merz, J. R. Mianroodi, J. Neugebauer, T. A. R. Purcell, D. Raabe, M. Rampp, M. Rossi, J.-M. Rost, U. Saalmann, A. Saxena, L. Sbailo, M. Scheffler, M. Scheidgen, M. Schloz, D. F. Schmidt, S. Teshuva, A. Trunschke, Y. Wei, G. Weikum, R. P. Xian, Y. Yao, M. Zhao,
Roadmap on Data-Centric Materials Science.
Modelling Simul. Mater. Sci. Eng. 32, 063301; https://doi.org/10.1088/1361-651X/ad4d0d
Download (2024): pdfA. Trunschke, L. Foppa, M. Scheffler,
Clean-Data Concept for Experimental Studies.
In Roadmap on Data-Centric Materials Science, Section 3.2.
Modelling Simul. Mater. Sci. Eng. 32, 063301; https://doi.org/10.1088/1361-651X/ad4d0d
Download (2024): pdf
2023
Articles
L. Foppa, F. Rüther, M. Geske, G. Koch, F. Girgsdies, P. Kube, S. J. Carey, M. Hävecker, O. Timpe, A. V. Tarasov, M. Scheffler, F. Rosowski, R. Schlögl, and A. Trunschke,
Data-Centric Heterogeneous Catalysis: Identifying Rules and Materials Genes of Alkane Selective Oxidation.
J. Am. Chem. Soc. 2023, 145, 6, 3427–3442; https://doi.org/10.1021/jacs.2c11117
Download: pdf
2022
Articles
K. S. Belthle, T. Beyazay, C. Ochoa-Hernández, R. Miyazaki, L. Foppa, W. F. Martin, and H. Tüysüz,
Effects of Silica Modification (Mg, Al, Ca, Ti, and Zr) on Supported Cobalt Catalysts for H2-Dependent CO2 Reduction to Metabolic Intermediates.
J. Am. Chem. Soc. 2022, 144, 46, 21232–21243; https://doi.org/10.1021/jacs.2c08845
Download: pdf- L. Foppa, T. A. R. Purcell, S. V. Levchenko, M. Scheffler, and L. M. Ghiringhelli,
Hierarchical symbolic regression for identifying key physical parameters correlated with bulk properties of perovskites .
Physical Review Letters 129, 55301 (2022); https://doi.org/10.1103/PhysRevLett.129.055301
Download: pdf - L. Foppa, C. Sutton, L. M. Ghiringhelli, S. De, P. Löser, S.A. Schunk, A. Schäfer, and M. Scheffler,
Learning design rules for selective oxidation catalysts from high-throughput experimentation and artificial intelligence.
ACS Catalysis 12, 2223 (2022); https://doi.org/10.1021/acscatal.1c04793
Download: ACS Publications
2021
Articles
- L. Foppa, L.M. Ghiringhelli, F. Girgsdies, M. Hashagen, P. Kube, M. Hävecker, S. Carey, A. Tarasov, P. Kraus, F. Rosowski, R. Schlögl, A. Trunschke, and M. Scheffler,
Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence.
MRS Bulletin 46 (2021); https://doi.org/10.1557/s43577-021-00165-6
Download: pdf - L. Foppa and L. M. Ghiringhelli,
Identifying outstanding transition-metal-alloy heterogeneous catalysts for the oxygen reduction and evolution reactions via subgroup discovery.
Topics in Catalysis, published online 02. September 2021; https://doi.org/10.1007/s11244-021-01502-4
Download: pdf
2020
Articles
- A. Trunschke, G. Bellini, M. Boniface, S. J. Carey, J. Dong, E. Erdem, L. Foppa, W. Frandsen, M. Geske, L. M. Ghiringhelli, F. Girgsdies, R. Hanna, M. Hashagen, M. Hävecker, G. Huff, A. Knop-Gericke, G. Koch, P. Kraus, J. Kröhnert, P. Kube, S. Lohr, T. Lunkenbein, L. Masliuk, R. Naumann d’Alnoncourt, T. Omojola, Ch. Pratsch, S. Richter, C. Rohner, F. Rosowski, F. Rüther, M. Scheffler, R. Schlögl, A. Tarasov, D. Teschner, O. Timpe, P. Trunschke, Y. Wang, and S. Wrabetz,
Towards Experimental Handbooks in Catalysis. Topics in Catalysis 63, 1683 (2020); https://doi.org/10.1007/s11244-020-01380-2
Reprint download: pdf
2019
Articles
F. Belviso, V.E.P. Claerbout, A. Comas-Vives, N.S. Dalal, F.-R. Fan, A. Filippetti, V. Fiorentini, L. Foppa, C. Franchini, B. Geisler, L.M. Ghiringhelli, A. Groß, S. Hu, J. Íñiguez, S.K. Kauwe, J.L. Musfeldt, P. Nicolini, R. Pentcheva, T. Polcar, W. Ren, F. Ricci, F. Ricci, H.S. Sen, J.M. Skelton, T.D. Sparks, A. Stroppa, A. Urru, M. Vandichel, P. Vavassori, H. Wu, K. Yang, H.J. Zhao, D. Puggioni, R. Cortese and A. Cammarata,
Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications. Inorganic Chemistry 58 (22), 14939 (2019); https://doi.org/10.1021/acs.inorgchem.9b01785
Reprint download: pdf
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