The NOMAD Laboratory

Novel Materials Discovery at the FHI of the Max-Planck-Gesellschaft
and IRIS-Adlershof of the Humboldt-Universität zu Berlin


Dr. Lucas Foppa


Member since 03/2019
Email: foppa@fhi.mpg.de


RESEARCH GROUP: Ab initio and Artificial Intelligence methods for heterogeneous catalysis

Heterogeneous catalysis




  1. M. 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.
    submitted November 27, 2023; https://doi.org/10.48550/arXiv.2311.15549
    Preprint Download (2023): arXiv

  2. L. Foppa, M. Scheffler,
    Towards a Multi-Objective Optimization of Subgroups for the Discovery of Materials with Exceptional Performance.
    submitted for publication November 17, 2023, https://doi.org/10.48550/arXiv.2311.10381
    Preprint Download (2023): arXiv

  3. R. Miyazaki, K. S. Belthle, H. Tüysüz, L. Foppa, M. Scheffler,
    Materials Genes of CO2 Hydrogenation on Supported Cobalt Catalysts: an AI Approach Integrating Theoretical and Experimental Data.
    ChemRxiv. Cambridge: Cambridge Open Engage; 2023; https://doi.org/10.26434/chemrxiv-2023-xx4f1 
    Preprint Download (2023): pdf

  4. S. 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.
    submitted to Modelling Simul. Mater. Sci. Eng., January 15, 2024; https://doi.org/10.48550/arXiv.2402.10932
    Preprint Download (2024): arXiv



  1. 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



  1. 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

  2. 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
  3. 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



  1. 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
  2. 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



  1. 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



  1. 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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