Researchers from the group of Prof. Núria López have collaborated in the discovery of a new catalytic architecture for green methanol synthesis, based on single‑atom catalysis and a more efficient active site.
ETH Zurich recently published a feature on this scientific article developed by three NCCR Catalysis groups in collaboration with researchers from ICIQ and Empa, a Research Institute of the ETH Domain. The National Centres of Competence in Research (NCCRs) are a funding scheme of the Swiss National Science Foundation.
At ICIQ, we share the contributions in this feature of Milica Ritopecki, an INPhINIT doctoral fellow in the group of Prof. Núria López, who participated as an author in this research.
Can you please tell us about yourselves and your role within this project?
I am a second-year PhD student at ICIQ, in the group of Prof. Núria López. My research focuses on atomistic modelling of heterogeneous catalysts. In this project, I was responsible for the theoretical work, developing realistic models of atomically dispersed indium sites and using simulations to understand their structure and catalytic behaviour.
Which was the main challenge? How did you address it?
The main computational challenge came from the large configurational space of indium single atoms on monoclinic supports. The flexible coordination of indium and the monoclinic surface create many possible structures, oxygen-vacancy arrangements, and surface hydroxylation states. To tackle this, we used a systematic modeling strategy combining density functional theory with ab initio thermodynamics to identify the most relevant configurations under reaction conditions. Continuous feedback from experiments guided the models, allowing meaningful comparisons between simulations and observed catalytic behaviour.
As junior researchers, what did you learn from this collaboration?
I gained a deeper understanding of experimental techniques and the insights they provide, which helped me design and interpret computational models more realistically. It was also my first time working in a large multidisciplinary team, where I learned to communicate across expertise areas and integrate complementary results into a coherent story. Developing resilience was another key learning. There were moments when results were inconclusive, or hypotheses did not hold. Learning to adapt strategies and keep moving forward despite uncertainty was one of the most valuable outcomes of this project.
Read the full feature here.
Reference publication
Single atoms of indium on hafnia enable superior CO2-based methanol synthesis
Chiang, Y.-T.; Ritopecki, M.; Willi, P. O.; Raue, K.; Morales-Vidal, J.; Zou, T.; Agrachev, M.; Eliasson, H.; Wang, J.; Erni, R.; Stark, W. J.; Jeschke, G.; Grass, R. N.; López, N.; Mitchell, S.; Pérez-Ramírez, J.
Nat. Nanotechnol. 2026
DOI: 10.1038/s41565-026-02135-y
La entrada ICIQ researchers contribute to the discovery of a new catalytic architecture for green methanol production se publicó primero en ICIQ.