Dataset Information

Simultaneous adsorption of SO₂ and CO₂ in an Ni(bdc)(ted)_0.5 metal-organic framework.

ABSTRACT: The metal-organic framework Ni(bdc)(ted)_0.5 is a promising material for simultaneous capture of harmful gases such as SO₂ and CO₂. We found that SO₂ performs much better than CO₂ during adsorption, and the lack of physical insight was clarified through detailed analyses of the electronic structures obtained from density functional theory calculations. Our results showed that strong interactions of the d band of Ni atoms with the valence states (2n, 3n, and 4n) of SO₂ but almost not with those of CO₂ are the main reasons. Our finding is useful for the rational design of new metal-organic frameworks with suitable interactions for the simultaneous capture of not only SO₂ and CO₂ but also other gases.

SUBMITTER: Son DN

PROVIDER: S-EPMC9091012 | biostudies-literature | 2018 Nov

REPOSITORIES: biostudies-literature

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Simultaneous adsorption of SO2 and CO2 in an Ni(bdc)(ted)0.5 metal-organic framework.

Son Do Ngoc DN Thuy Huong Ta Thi TT Chihaia Viorel V

RSC advances 20181116 67

The metal-organic framework Ni(bdc)(ted)0.5 is a promising material for simultaneous capture of harmful gases such as SO2 and CO2. We found that SO2 performs much better than CO2 during adsorption, and the lack of physical insight was clarified through detailed analyses of the electronic structures obtained from density functional theory calculations. Our results showed that strong interactions of the d band of Ni atoms with the valence stat ...[more]

PMID: 35559071

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Project description:Carbon capture and sequestration is a key element of global initiatives to minimize anthropogenic greenhouse gas emissions. Although many investigations of new candidate CO2 capture materials focus on equilibrium adsorption properties, it is also critical to consider adsorption/desorption kinetics when evaluating adsorbent performance. Diamine-appended variants of the metal-organic framework Mg2(dobpdc) (dobpdc4- = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate) are promising materials for CO2 capture because of their cooperative chemisorption mechanism and associated step-shaped equilibrium isotherms, which enable large working capacities to be accessed with small temperature swings. However, the adsorption/desorption kinetics of these unique materials remain understudied. More generally, despite the necessity of kinetics characterization to advance adsorbents toward commercial separations, detailed kinetic studies of metal-organic framework-based gas separations remain rare. Here, we systematically investigate the CO2 adsorption kinetics of diamine-appended Mg2(dobpdc) variants using a thermogravimetric analysis (TGA) assay. In particular, we examine the effects of diamine structure, temperature, and partial pressure on CO2 adsorption and desorption kinetics. Importantly, most diamine-appended Mg2(dobpdc) variants exhibit an induction period prior to reaching the maximum rate of CO2 adsorption, which we attribute to their unique cooperative chemisorption mechanism. In addition, these materials exhibit inverse Arrhenius behavior, displaying faster adsorption kinetics and shorter induction periods at lower temperatures. Using the Avrami model for nucleation and growth kinetics, we determine rate constants for CO2 adsorption and quantitatively compare rate constants among different diamine-appended variants. Overall, these results provide guidelines for optimizing adsorbent design to facilitate CO2 capture from diverse target streams and highlight kinetic phenomena relevant for other materials in which cooperative chemisorption mechanisms are operative.

Dataset Information

Simultaneous adsorption of SO₂ and CO₂ in an Ni(bdc)(ted)_0.5 metal-organic framework.

Publications

Simultaneous adsorption of SO<sub>2</sub> and CO<sub>2</sub> in an Ni(bdc)(ted)<sub>0.5</sub> metal-organic framework.

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