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Optimization of selection of chain amine scrubbers for CO2 capture

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Abstract

In order to optimize the selection of a suitable amine molecule for CO2 scrubbers, a series of ab initio calculations were performed at the B3LYP/6-31+G(d,p) level of theory. Diethylenetriamine was used as a simple chain amine. Methyl and hydroxyl groups served as examples of electron donors, and electron withdrawing groups like trifluoromethyl and nitro substituents were also evaluated. Interaction distances and binding energies were employed as comparison operators. Moreover, natural bond orbital (NBO) analysis, namely the second order perturbation approach, was applied to determine whether the amine–CO2 interaction is chemical or physical. Different sizes of substituents affect the capture ability of diethylenetriamine. For instance, trifluoromethyl shields the nitrogen atom to which it attaches from the interaction with CO2. The results presented here provide a means of optimizing the choice of amine molecules for developing new amine scrubbers.

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Notes

  1. Hereafter, mention of oxygen atom(s) refers to the oxygen atom(s) of the CO2 molecule, while hydrogen and nitrogen atoms will mean the hydrogen and nitrogen atoms of diethylenetriamine.

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Acknowledgments

This paper was made possible by an NPRP Grant # 5-1437- 1-243 from the Qatar National Research Fund (a member of Qatar Foundation) and generous research computing support from Cornell University. The statements made herein are solely the responsibility of the authors.

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Authors and Affiliations

  1. Gas Processing Center, College of Engineering, Qatar University, PO Box 2713, Doha, Qatar

    Mohammed J. Al-Marri, Mahmoud M. Khader & Mohamed F. Shibl

  2. Department of Materials Science and Engineering (MSE), Cornell University, Ithaca, NY, 14853, USA

    Emmanuel P. Giannelis & Mohamed F. Shibl

  3. Department of Chemistry, Faculty of Science, Cairo University, Giza, 12613, Egypt

    Mohamed F. Shibl

Authors
  1. Mohammed J. Al-Marri
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  2. Mahmoud M. Khader
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  3. Emmanuel P. Giannelis
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  4. Mohamed F. Shibl
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Corresponding author

Correspondence to Mohamed F. Shibl.

Electronic supplementary material

Electronic Supplementary Material is available, including stabilization energies of donor–acceptor interaction between all substituted diethylenetriamines and CO2 in NBO basis and gas-phase atomic Cartesian coordinates of all optimized molecules.

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Al-Marri, M.J., Khader, M.M., Giannelis, E.P. et al. Optimization of selection of chain amine scrubbers for CO2 capture. J Mol Model 20, 2518 (2014). https://doi.org/10.1007/s00894-014-2518-8

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  • DOI: https://doi.org/10.1007/s00894-014-2518-8

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