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Towards a feasible and stable thermocatalytic conversion of CO₂ to methanol and E-fuels

Problem statement

Unarguably, CO₂ is a crucial concern affecting climate change. To cope with or solve the issue, viable valorization strategies are required to efficiently use CO₂, allowing for a circular economy. We aim to convert CO₂ into CO, methane, methanol, dimethyl ether, or E-fuels.

Our activities in CO2 conversion are related to (i) analyzing the stability of industrially relevant catalysts under realistic conditions and (ii) developing new catalytic materials based on Cu. In (i), we are developing reactors that augment the kinetic information: (a) in situ and operando spectroscopic reactors that work under (close to) working conditions to study structure-performance relationships, (b) periodic reactors with transient or variable conditions over time or space. In (ii), we work mainly with novel materials such as metal-organic frameworks (MOFs).

We guide the design of these catalysts based on stability and using density functional theory (DFT) and microkinetic modeling.

Goals

  • Develop advanced structure-function-deactivation relationships of industrially relevant catalysts
  • Analyze the effect of “activity modifiers,” such as sulfur species, aromatics, chlorine, etc., on the catalyst structure and performance
  • Improve the catalyst structure-function correlations using in-situ, operando, and dynamic techniques and reactors
  • Synthesize new catalytic materials with enhanced stability and selectivity
  • Develop a microkinetic-based modeling framework to analyze the catalyst performance
CO2-2023

Related People

Gontzal Lezcano
Juan David Trueba
Pia Dally
Zainab Almoruhen

Related Publications

Engineering Metal-MOF Interfaces for Selective CO₂ Hydrogenation to Methanol

by Ramos-Fernandez, Velisoju, Gascon, Castaño
Chem. Eur. J. Year: 2025 DOI: https://doi.org/10.1002/chem.202403709

Abstract

The hydrogenation of CO₂ to methanol is a promising pathway toward sustainable fuel production and carbon recycling. A key factor in the efficiency of this process lies in the interaction between the metal catalyst and its support. Metal-Organic Frameworks (MOFs) have emerged as highly effective platforms due to their tunable structures, large surface areas, and ability to form stable interfaces with single–atom metals or metal nanoparticles. These metal-MOF interfaces are crucial for stabilizing active sites, preventing sintering, and enhancing catalytic performance. In this concept paper, we explore the role of these interfaces in promoting CO₂ hydrogenation, focusing on Cu−Zn, Cu−Zr, and Zn−Zr interfaces. The formation of strong interactions between metal sites and MOF nodes enables precise control over the dispersion and electronic environment of the active species, significantly improving methanol selectivity and long-term stability. By analyzing recent advancements in MOF-supported catalysts, this work highlights the concept of engineered metal-MOF interfaces to drive the development of next-generation catalysts for efficient methanol synthesis from CO₂.

Keywords

HCE CO2