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Molecular insights into the carbon dioxide–carboxylate anion interactions and implications for carbon capture

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Abstract

In this work, we analyze the interaction of carbon dioxide with different carboxylate anion derivatives in the gas phase at the ab initio CCSD(T)//MP2 level using the aug-cc-pVTZ basis set. The systems considered here include the formate, acetate, propionate, bicarbonate, carbamate and glycinate anions. The study is relevant to get a better understanding of the interactions involved in novel carbon capture processes through either ionic liquids or amino acid salts. We describe the formation of covalent and non-covalent adducts and show that the formation energies are significantly larger than those previously reported for amines, which are used in conventional carbon capture processes. The nature of the interactions is analyzed using the natural bond orbitals methodology. The binding energy in the non-covalent processes does not depend much on the derivative, but covalent adducts display a rough correlation with nucleophilic/electrophilic indices provided distortion effects on the monomers are taken into account. In the case of glycinate, interactions with the amino and carboxylic moieties involve comparable energetics and the existence of several minima in the potential energy surface might be a factor contributing to the good CO2 capture capacity exhibited by this species in recent experimental studies.

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Acknowledgements

FI gratefully acknowledges the support from the EMERGENCE call of the Chemistry Institute of the CNRS (Project RéScMol). FI and MFRL are grateful to the French CINES (Project lct2550) for providing computational resources. WH is grateful for the IT department at USEK for technical aid to use HPC on Microsoft Azure platform and to AUF for supporting this work.

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Authors and Affiliations

  1. Faculty of Sciences, Holy Spirit University of Kaslik, Jounieh, Lebanon

    Walid Harb

  2. Laboratoire de Physique et Chimie Théoriques, UMR CNRS 7019, CNRS, University of Lorraine, BP 70239, 54506, Vandoeuvre-lès-Nancy, France

    Francesca Ingrosso & Manuel F. Ruiz-López

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  1. Walid Harb
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  2. Francesca Ingrosso
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  3. Manuel F. Ruiz-López
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Correspondence to Manuel F. Ruiz-López.

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Published as part of the special collection of articles derived from the 11th Congress on Electronic Structure: Principles and Applications (ESPA-2018).

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Harb, W., Ingrosso, F. & Ruiz-López, M.F. Molecular insights into the carbon dioxide–carboxylate anion interactions and implications for carbon capture. Theor Chem Acc 138, 85 (2019). https://doi.org/10.1007/s00214-019-2472-8

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