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General Chemistry

Special Issue: CO2 Utilization

• Minireview • Previous Articles     Next Articles

Promises and Challenges of Density Functional Theory in CO2 Reduction

Jenbrie M. Kessete,a Taye B. Demissie,*,a,b and Ahmed M. Mohammeda   

  1. a Department of Chemistry, Addis Ababa University, Addis Ababa, Ethiopia
    b Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Prague, Czech Republic
  • Received:2019-08-10 Revised:2019-09-08 Online:2020-05-30
  • Contact: sene3095@gmail.com (T. B. D.)
  • Supported by:
     

Abstract: The level of carbon dioxide (CO2) in the atmosphere is increasing at an alarming rate. As a result, it has become vital for chemists, environmentalists and other concerned scientists to find ways of transforming undesirable CO2 to fuels and other harmless and valuable chemicals. Among the approaches used for CO2 conversion, metal-based and metal-free catalysis are the most commonly used technologies. Although encouraging results have been obtained in electrocatalytic, photocatalytic, and photoelectrochemical CO2 reduction and hydrogenation, obtaining selective and stable catalysts at lower temperature has remained a challenge. Un-derstanding the details of the reaction mechanisms is also another challenge. Computational studies using density functional theory (DFT) have potentials in alleviating such challenges. In this minireview, we highlight the promising areas where DFT can contribute and the challenges related to such computational studies aiming to show the already available opportunities for further improvements in the field.

 

Key words: CO2 reduction, density functional theory, computational studies, catalysis

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