Título:	IRMOF-8: theoretical evaluation of aluminum doping on hydrogen, methane, and hydrogen sulfide adsorption
Autor(es):	Rodrigues, Nailton Martins Dutra, José Diogo Lisboa Martins, João Batista Lopes Freire, Ricardo Oliveira
ORCID:	https://orcid.org/0000-0003-0597-0375 https://orcid.org/0000-0003-2123-2209 https://orcid.org/0000-0001-8677-3239 https://orcid.org/0000-0002-3603-3184
Afiliação do autor:	Departamento de Química, Pople Computational Chemistry Laboratory, UFS, São Cristóvão, Brazil Universidade de Brasília, Instituto de Química, Brasília, Brazil Departamento de Química, Pople Computational Chemistry Laboratory, UFS, São Cristóvão, Brazil Universidade de Brasília, Instituto de Química, Brasília, Brazil Departamento de Química, Pople Computational Chemistry Laboratory, UFS, São Cristóvão, Brazil
Assunto:	Adsorção Estrutura orgânica metálica Métodos semi-empíricos
Data de publicação:	24-Out-2020
Editora:	Wiley
Referência:	RODRIGUES, Nailton Martins et al. IRMOF-8: theoretical evaluation of aluminum doping on hydrogen, methane, and hydrogen sulfide adsorption. International Journal of Quantum Chemistry, [S. l.], v. 121, n. 5, e26510, 2020. DOI: https://doi.org/10.1002/qua.26510.
Abstract:	The use of porous materials, aimed at increasing gas storage capacity at lower pressures, exploits physical adsorption and is an emerging strategy that is being widely investigated. In this scope, porous materials such as metal organic frameworks (MOFs) are a viable alternative, where structural modifications can enhance the properties of these materials and improve the degree of adsorption for a given gas. In this work, we evaluated the adsorption of methane, hydrogen, and hydrogen sulfide gases on pure isoreticular MOF (IRMOF)-8 and aluminum-doped IRMOF-8 using density functional theory Perdew-Burke-Ernzerhof/DZVP and semiempirical AM1, PM3, PM6, PM6-DH+, PM6-DH2, PM6-D3, and PM7 methods. Adsorption isotherms were calculated by means of Grand Canonical Monte Carlo simulations. It was found that doping did not provide a significant increase in the amount of adsorbed methane and hydrogen gases. Conversely, doping led to a considerable increase for hydrogen sulfide capture
Unidade Acadêmica:	Instituto de Química (IQ)
DOI:	https://doi.org/10.1002/qua.26510
Versão da editora:	https://onlinelibrary.wiley.com/doi/10.1002/qua.26510
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