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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

Gontzal Lezcano
Juan David Trueba
Pia Dally
Zainab Almoruhen

Related Publications

Designing a Multifunctional Catalyst for the Direct Production of Gasoline-Range Isoparaffins from CO2

by Dokania, Ould-Chikh, Ramirez, Cerrillo, Aguilar, Russkikh, Alkhalaf, Hita, Bavykina, Shterk, Wehbe, Prat, Lahera, Castaño, Fonda, Hazemann, Gascon
JACS Au Year: 2021 DOI: https://doi.org/10.1021/jacsau.1c00317

Abstract

The production of carbon-neutral fuels from CO2 presents an avenue for causing an appreciable effect in terms of volume toward the mitigation of global carbon emissions. To that end, the production of isoparaffin-rich fuels is highly desirable. Here, we demonstrate the potential of a multifunctional catalyst combination, consisting of a methanol producer (InCo) and a Zn-modified zeolite beta, which produces a mostly isoparaffinic hydrocarbon mixture from CO2 (up to ∼85% isoparaffin selectivity among hydrocarbons) at a CO2 conversion of >15%. The catalyst combination was thoroughly characterized via an extensive complement of techniques. Specifically, operando X-ray absorption spectroscopy (XAS) reveals that Zn (which plays a crucial role of providing a hydrogenating function, improving the stability of the overall catalyst combination and isomerization performance) is likely present in the form of Zn6O6 clusters within the zeolite component, in contrast to previously reported estimations.

Keywords

CO2 HCE