Confined benzene within InOF-1: contrasting CO2 and SO2 capture behaviours. Issue 9 (11th February 2020)

• Record Type: Journal Article
• Authors: Barrios-Vargas, Luz J.; Ruiz-Montoya, José G.; Landeros-Rivera, Bruno; Álvarez, J. Raziel; Alvarado-Alvarado, Daniel; Vargas, Rubicelia; Martínez, Ana; González-Zamora, Eduardo; Cáceres, Ludy M.; Morales, Juan C.; Ibarra, Ilich A.
• Is Part Of: Dalton transactions. Volume 49:Issue 9(2020)
• Page Start: 2786
• Page End: 2793
• Publication Date: 2020-02-11
• Subjects: Chemistry, Inorganic -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Chemistry, Inorganic -- Periodicals; 546.05
• DOI: 10.1039/c9dt04667d
• Languages: English
• ISSNs: 1477-9226

Abstract

Abstract : Benzene confinement enhances the CO2 capture while decreases the SO2 capture within InOF-1 due to the competition among molecules for the preferential adsorption sites. Pore channel view of CO2 Bz@InOF-1b (left) and SO2 ⋯Bz@InOF-1b (right) systems. Abstract : The confinement of small amounts of benzene in InOF-1 (Bz@InOF-1) shows a contradictory behavior in the capture of CO2 and SO2 . While the capture of CO2 is increased 1.6 times, compared to the pristine material, the capture of SO2 shows a considerable decrease. To elucidate these behaviors, the interactions of CO2 and SO2 with Bz@InOF-1 were studied by DFT periodical calculations postulating a plausible explanation: (a) in the case of benzene and CO2, these molecules do not compete for the preferential adsorption sites within InOF-1, providing a cooperative CO2 capture enhancement and (b) benzene and SO2 strongly compete for these preferential adsorption sites inside the MOF material, reducing the total SO2 capture.