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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 for efficient usage of 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

Juan David Trueba
Vijay V. Kumar

Related Publications

Multi-technique operando methods and instruments for simultaneous assessment of thermal catalysis structure, performance, dynamics, and kinetics

by Velisoju, Kulkarni, Cui, Rabee, Paalanen, Rabeah, Maestri, Brückner, Ruiz-Martinez, Castaño
Chem Catal. Year: 2023 DOI: https://doi.org/10.1016/j.checat.2023.100666

Abstract

The operando methodology is instrumental in catalysis science to assess catalyst structure, performance, dynamics, and kinetics under working conditions. This review analyzes the progress achieved mainly in thermal catalysis to combine different techniques and obtain the interdependency between catalyst structure, function, and reaction media. We analyze various materials of construction, reactor designs, contact types of the catalyst with the reactant, and modes of operation. We also highlight recent studies on combining these techniques and augmenting the obtained data by focusing on instrumentation and experimental design. We review the different reactors/cells used for different applications to understand the type of information received, limitations, and the design principles of these instruments. We provide our viewpoints on integrating spectroscopy, catalysis science, and reaction engineering; these advanced operandotechniques can offer a more comprehensive image of catalysts at work.

Keywords

CO2 CHA CRE