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Pablo Lustemberg

Senior Researcher (Tenured Scientist) – Computational Catalysis, ICP-CSIC

Institute of Catalysis and Petrochemistry

Madrid, Spain

Organisation from Academic Sector

Computational catalysis scientist at ICP-CSIC. I develop DFT+ML models for oxide/metal interfaces (ceria-based) targeting CO₂ and CH₄ conversion. Offering MSCA-PF supervision with strong theory–experiment integration and HPC support

My organisation

The Instituto de Catálisis y Petroleoquímica (ICP-CSIC) is a leading research center of the Spanish National Research Council (CSIC), internationally recognized for excellence in catalysis, surface science, and energy-related processes. The institute conducts fundamental and applied research aimed at addressing major societal challenges, including sustainable energy production, greenhouse gas valorization, environmental protection, and advanced materials design. ICP-CSIC hosts a highly interdisciplinary environment, bringing together experts in heterogeneous catalysis, theoretical chemistry, nanomaterials, reaction engineering, and operando spectroscopy. The institute is particularly strong in combining state-of-the-art experimental techniques—such as AP-XPS, DRIFTS, TEM, STM, and synchrotron-based methods—with advanced computational approaches, enabling a detailed understanding of catalytic processes under realistic conditions. The institute provides access to cutting-edge infrastructure and participates actively in national and international research networks. It maintains strong collaborations with leading academic institutions, research centers, and industry partners worldwide, fostering a dynamic and collaborative research ecosystem. ICP-CSIC offers an excellent training environment for early-career researchers, with structured mentoring, access to high-performance computing resources, and opportunities for interdisciplinary and international mobility. Its strong track record in European projects, including MSCA actions, ensures high-quality supervision and support for proposal development, project management, and career progression.
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About me

Computational chemist at ICP-CSIC focused on heterogeneous catalysis at oxide–metal interfaces. My research combines periodic DFT, hybrid functionals, ML-assisted structure search (e.g., GOFEE), and microkinetic modeling to unravel mechanisms in CO₂ hydrogenation, CH₄ activation, and ceria-based catalytic systems.

I work closely with experimental groups using operando techniques (AP-XPS, DRIFTS, STM) to validate theoretical models under realistic conditions. My group leverages high-performance computing (e.g., MareNostrum) and advanced workflows (NEB, MLFF) to explore reaction pathways and structure–activity relationships.

As a former MSCA-PF fellow, I bring first-hand experience in proposal preparation, career development planning, and successful project execution within the MSCA framework. As a supervisor, I offer a strong theoretical foundation, close theory–experiment integration, and training in state-of-the-art electronic-structure and data-driven approaches for catalysis.

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Skills

  • Density Functional Theory (DFT)
  • Heterogeneous Catalysis
  • Oxide–Metal Interfaces
  • Ceria-based Catalysts
  • reaction mechanisms
  • NEB / Transition States
  • Machine Learning for Materials (GOFEE, MLFF)
  • Microkinetic modeling
  • VASP / HPC
  • surface science
  • Operando Spectroscopy Integration

Interests

  • CO₂ Hydrogenation to Methanol
  • Methane Activation / Direct Conversion
  • Greenhouse Gas Valorization
  • Inverse Catalysts (Oxide/Metal)
  • Defects & Oxygen Vacancies
  • AI for Catalysis
  • Theory–Experiment Synergy
  • Sustainable fuels
  • Reaction Pathway Discovery
  • Advanced Spectroscopy Interpretation

Marketplace (3)

  • Project cooperation

    MSCA-PF Supervision in Computational Catalysis (DFT/ML)

    Looking for MSCA-PF candidates in catalysis, surface science or ML. Strong support for proposal writing and integration with experiment.

    Author

    Pablo Lustemberg

    Senior Researcher (Tenured Scientist) – Computational Catalysis, ICP-CSIC at Institute of Catalysis and Petrochemistry

    Madrid, Spain

  • Request

    MSCA-PF Candidates in Computational Catalysis (DFT/ML)

    Seeking MSCA-PF candidates with strong background in DFT, catalysis or surface science. Interest in oxide–metal interfaces, CO₂/CH₄ conversion, and theory–experiment integration. Experience with VASP or ML is a plus.

    Author

    Pablo Lustemberg

    Senior Researcher (Tenured Scientist) – Computational Catalysis, ICP-CSIC at Institute of Catalysis and Petrochemistry

    Madrid, Spain