Dataset Information

Confined toluene within InOF-1: CO₂ capture enhancement.

ABSTRACT: The toluene adsorption properties of InOF-1 are studied along with the confinement of small amounts of this non-polar molecule revealing a 1.38-fold increase in CO₂ capture, from 5.26 wt% under anhydrous conditions to 7.28 wt% with a 1.5 wt% of pre-confined toluene at 298 K. The InOF-1 affinity towards toluene was experimentally quantified by ΔH _ads (-46.81 kJ mol^-1). InOF-1 is shown to be a promising material for CO₂ capture under industrial conditions. Computational calculations (DFT and QTAIM) and DRIFTs in situ experiments provided a possible explanation for the experimental CO₂ capture enhancement by showing how the toluene molecule is confined within InOF-1, which constructed a "bottleneck effect".

SUBMITTER: Garrido-Olvera LP

PROVIDER: S-EPMC9073166 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature

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Confined toluene within InOF-1: CO2 capture enhancement.

Garrido-Olvera L Pamela LP Sanchez-Bautista Jonathan E JE Alvarado-Alvarado Daniel D Landeros-Rivera Bruno B Álvarez J Raziel JR Vargas Rubicelia R González-Zamora Eduardo E Balmaseda Jorge J Lara-García Hugo A HA Martínez Ana A Ibarra Ilich A IA

RSC advances 20191015 56

The toluene adsorption properties of InOF-1 are studied along with the confinement of small amounts of this non-polar molecule revealing a 1.38-fold increase in CO2 capture, from 5.26 wt% under anhydrous conditions to 7.28 wt% with a 1.5 wt% of pre-confined toluene at 298 K. The InOF-1 affinity towards toluene was experimentally quantified by ΔH ads (-46.81 kJ mol-1). InOF-1 is shown to be a promising material for CO2 capture under industrial co ...[more]

PMID: 35529732

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Project description:The space within the interlayer of 2-dimensional (2D) nanosheets provides new and intriguing confined environments for molecular interactions. However, atomic level understanding of the adsorption mechanism of CO2 confined within the interlayer of 2D nanosheets is still limited. Herein, we present a comparative study of the adsorption mechanisms of CO2 confined within graphene-molybdenum disulfide (MoS2) nanosheets using density functional theory (DFT). A comprehensive analysis of CO2 adsorption energies (E AE) at various interlayer spacings of different multilayer structures comprising graphene/graphene (GrapheneB) and MoS2/MoS2 (MoS2B) bilayers as well as graphene/MoS2 (GMoS2) and MoS2/graphene (MoS2G) hybrids is performed to obtain the most stable adsorption configurations. It was found that 7.5 Å and 8.5 Å interlayer spacings are the most stable conformations for CO2 adsorption on the bilayer and hybrid structures, respectively. Adsorption energies of the multilayer structures decreased in the following trend: MoS2B > GrapheneB > MoS2G > GMoS2. By incorporating van der Waals (vdW) interactions between the CO2 molecule and the surfaces, we find that CO2 binds more strongly on these multilayer structures. Furthermore, there is a slight discrepancy in the binding energies of CO2 adsorption on the heterostructures (GMoS2, MoS2G) due to the modality of the atom arrangement (C-Mo-S-O and Mo-S-O-C) in both structures, indicating that conformational anisotropy determines to a certain degree its CO2 adsorption energy. Meanwhile, Bader charge analysis shows that the interaction between CO2 and these surfaces causes charge transfer and redistributions. By contrast, the density of states (DOS) plots show that CO2 physisorption does not have a substantial effect on the electronic properties of graphene and MoS2. In summary, the results obtained in this study could serve as useful guidance in the preparation of graphene-MoS2 nanosheets for the improved adsorption efficiency of CO2.

Dataset Information

Confined toluene within InOF-1: CO₂ capture enhancement.

Publications

Confined toluene within InOF-1: CO<sub>2</sub> capture enhancement.

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