Materials Chemistry and Catalysis

Data-Grounded LLM Workflow for Cu-Based CO₂ Hydrogenation Catalysts Development

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Trial and error in catalysis is slow because evidence is scattered across the literature and laboratory studies, reported inconsistently, and difficult to translate into reproducible design guidance. We will address this by developing evidence grounded LLM workflow that curates this evidence into a standardized,^[1] provenance linked catalytic knowledge base to enable reliable interpretation and prioritization of subsequent experiments

Cu based CO₂ hydrogenation to methanol will serve as the demonstration case,^[2] with validation through traceable reproduction of reported/collaborator records, correct unit normalization, and benchmarking against baseline approaches.^[3]  The final goal is a reliable AI assisted discovery workflow that shortens iteration cycles and accelerates evidence guided identification of next generation catalyst formulations and operating regime.

References

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[1] Xin, Kitchin, López, Schweitzer, Artrith, et al. “Roadmap for transforming heterogeneous catalysis with artificial intelligence.” Nature Catalysis (2026).

[2] San, Xiaoguang, et al. “Comprehensive insight into Cu-based catalysts for CO2 hydrogenation to methanol.” Sustainable Materials and Technologies (2025): e01437.

[3] Song, Zhangde, et al. “Evaluating Large Language Models in Scientific Discovery.” arXiv preprint arXiv:2512.15567 (2025).

C.V.

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2026-Present

Postdoc in the Materials Chemistry and Catalysis group, Utrecht University, the Netherlands, under supervision of dr. Nong Artrith.

2021 – 2025

PhD in Stratingh institute for chemistry, Groningen University, the Netherlands, under supervision of prof. dr. Ben Feringa and dr. Sebastian Beil  

Thesis “Decarboxylative Functionalization of Amino Acids with Nickel-Photoredox Catalysis”

2024 – 2025

Internship at the Max Plank Institute for Chemical Energy Conversion, Germany, under supervision of dr. Sebastian Beil 

2018 – 2021

Msc chemistry in Stratingh institute for chemistry, Groningen University, the Netherlands

Thesis: “Synthesis of Imine Substrates and Their use in Cross-Catalytic Systems” under supervision of prof. dr. Syuzanna Harutyunyan

Internship: “Synthesis of Spiropyran Switch Ligands and Their use in SBA Protein in Supramolecular Self-Assembly”” under supervision of prof. dr. Tibor. Kudernac