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Lanthanum- Oligopyrrole Complexes (neutral, III) for biogas capture applications by DFT
  • Marisol Ibarra-Rodríguez,
  • Mario Sanchez
Marisol Ibarra-Rodríguez
Universidad Autónoma de Nuevo León
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Mario Sanchez
Centro de Investigación en Materiales Avanzados, S.C.
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Abstract

The structures and interactions of systems formed by the MPBCP (meta-Phenylene-Bridged Cyclic Oligopyrrole) functionalized with lanthanum atom were studied for investigating the abilities of MPBCP, [La-MPBCP]+3 and La-MPBCP to absorb biogas (CO2, N2, H2 and CH4) using density functional theory. The Eads calculated values for biogas molecules on [La-MPBCP]+3 and La-MPBCP showed that these gas molecules have favorable interactions with the lanthanum atom coordinated on the MPBCP. CO2 molecule shows strong interactions, with Eads values of -28.63 and -15.95 kcal/mol. In the case of H2 molecule, the Eads is lower with values of -7.51 and -5.28. It is easy to observe the CO2 molecule on the [La-MPBCP]+3 system has four times higher energy value than adsorption energy for the H2 molecule. The natural bond orbital analysis reveals that gas molecules are electron donator in the systems and the acceptor orbitals belong to lanthanum atom. Computational studies suggest that CO2, N2, CH4 and H2 molecules on [La-MPBCP]+3 and La-MPBCP present physisorption. Our findings divulge promising potential of the [La-MPBCP]+3 as an adsorber/separator CO2/H2.

Peer review status:UNDER REVIEW

26 Jul 2021Submitted to International Journal of Quantum Chemistry
27 Jul 2021Submission Checks Completed
27 Jul 2021Assigned to Editor
10 Aug 2021Reviewer(s) Assigned
10 Aug 2021Review(s) Completed, Editorial Evaluation Pending
10 Aug 2021Editorial Decision: Revise Minor
15 Aug 20211st Revision Received
17 Aug 2021Submission Checks Completed
17 Aug 2021Assigned to Editor
17 Aug 2021Reviewer(s) Assigned