Computational modelling of reaction mechanisms involving metal organic frameworks

In this project, we will use density functional theory (DFT) calculations to study reaction mechanisms for CO2 and methane conversion reactions from reported or newly synthesized systems in the Catalysis group at the University of Oslo.

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The catalytic transformation of CO2 and methane into liquid and useful products, such as alcohols and olefins, is a topic of high interest due to the need for renewable chemicals and cleaner energy sources. Recently, these reactions have been achieved by anchoring Cu-molecular catalysts into multivariate metal-organic-frameworks (MTV-MOFs) (see Figure). However, this chemistry is in its infancy, and mechanistic understanding is required to develop more efficient and robust catalysts.

In this project, we will use density functional theory (DFT) calculations to study reaction mechanisms for CO2 and methane conversion reactions from reported or newly synthesized systems in the Catalysis group at the University of Oslo.

This work will involve the generation of cluster models, the calculation of reaction pathways, and the use of microkinetic models to identify the key reaction steps. Also, structure-activity relationships based on machine learning technics will be used to design new systems.

This project will benefit from the activities organized by the NordCO2 consortium, the ITN-CO2PERATE, and the CUBE synergy grant and a collaboration with the Autonomous University of Barcelona (Spain) and the group of Dr. Comas-Vives, with experience in the study of catalytic processes involving nono-porous materials.

Requirements

  • MSc in materials science, chemistry, or physics, preferably in computational chemistry, is required.
  • Candidates with documented experience in density functional theory calculations applied to catalysts and catalysis will be prioritized.
  • Experience with nano-porous materials and heterogeneous catalysis is beneficial. 

Supervisors

Senior researcher Ainara Nova

Professor Unni Olsbye

Call 1: Project start autumn 2021

This project is in call 1, starting autumn 2021. Read about how to apply

Published Aug. 20, 2020 3:05 PM - Last modified Nov. 17, 2020 2:53 PM