Oligopyrrole Complexes (neutral, III) for biogas capture
applications by DFT
Marisol Ibarra-Rodríguez,1* Mario Sánchez2*
1Universidad Autónoma de Nuevo León, Facultad de
Ciencias Químicas, Ciudad Universitaria, 66451, Nuevo León, México
2Centro de Investigación en Materiales Avanzados,
S.C., Alianza Norte 202, PIIT, Carretera Monterrey-Aeropuerto Km. 10, C.
P. 66628, Apodaca, Nuevo León, México.
* E-mail:mibarod_22@hotmail.com(Marisol Ibarra-Rodríguez), mario.sanchez@cimav.edu.mx (Mario Sánchez)
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. TheEads 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, theEads 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.