Título :	Removal of hydrogen sulfde from a binary mixture with methane gas, using IRMOF‑1 : a theoretical investigation
Autor :	Rodrigues, Nailton Martins Santos, Lucas J. dos Rodrigues, Edna S. M. Martins, João Batista Lopes
metadata.dc.identifier.orcid:	https://orcid.org/0000-0003-0597-0375
metadata.dc.contributor.affiliation:	Universidade de Brasília, Instituto de Química Universidade de Brasília, Instituto de Química Universidade de Brasília, Instituto de Química Universidade de Brasília, Instituto de Química
Assunto::	Adsorção Estruturas metal-orgânicas Sulfureto de hidrogênio
Fecha de publicación :	7-ago-2021
Editorial :	Springer
Citación :	RODRIGUES, Nailton Martins et al. Removal of hydrogen sulfide from a binary mixture with methane gas, using IRMOF-1: a theoretical investigation. Journal of Molecular Modeling, [S. l.], v. 27, art. n. 240, 2021. DOI: https://doi.org/10.1007/s00894-021-04863-5.
Abstract:	The natural gas is mainly composed by methane, ethane, propane, and contaminants. Among these contaminants, the H2S gas has some specific characteristics such as its toxicity and corrosion, besides reducing the combustion power efficiency of natural gas. In this context, metal–organic frameworks appear as promising materials for purification of natural gas by adsorption, due to their large surface area and pore volume. In this work, Grand Canonical Monte Carlo method was used to study the adsorption and separation of CH4:H2S mixture by IRMOF-1. The adsorption isotherms were computed for the pure components, and at different compositions of binary mixture (90:10, 75:25, 50:50, 25:75, and 10:90). Interaction energy obtained with the semiempirical method confirmed that the inorganic unit is the preferred site for CH4 and H2S adsorption. Moreover, in a gas mixture with 50:50 proportion of CH4:H2S mixture, methane adsorbs preferentially in the inorganic unit only at pressures close to 20 bar. Non-covalent interaction (NCI) analyses indicated that the interactions involving H2S are more effective than that for CH4, due to an electrostatic character in the H2S interaction. The simulations also showed that the separation of gases occurs in all compositions and pressures studied, suggesting that IRMOF-1 has a promising potential for this application.
metadata.dc.description.unidade:	Instituto de Química (IQ)
Descripción :	This paper belongs to the Topical Collection VIII Symposium on Electronic Structure and Molecular Dynamics – VIII SeedMol
DOI:	https://doi.org/10.1007/s00894-021-04863-5
metadata.dc.relation.publisherversion:	https://link.springer.com/article/10.1007/s00894-021-04863-5
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