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Enhancing CO₂ adsorption capacity of ZIF-8 by synergetic effect of high pressure and temperature.

ABSTRACT: Metal-organic frameworks (MOFs) and zeolitic imidazolate frameworks (ZIFs) are promising porous materials for adsorption and storage of greenhouse gases, especially CO₂. In this study, guided by the CO₂ phase diagram, we explore the adsorption behavior of solid CO₂ loaded with ZIF-8 framework by heating the sample under high pressures, resulting in a drastic improvement in the CO₂ uptake. The behavior of CO₂ under simultaneous high temperature (T) and pressure (P) conditions is directly monitored by in situ FTIR spectroscopy. The remarkable enhancement in CO₂ adsorption capability observed can be attributed to the synergetic effect of high T and P: high temperature greatly enhances the transport property of solid CO₂ by facilitating its diffusion into the framework; high pressure effectively modifies the pore size and shape via changing the linker orientation and creating new adsorption sites within ZIF-8. Our study thus provides important new insights into the tunability and enhancement of CO₂ adsorptive capability in MOFs/ZIFs using pressure and temperature combined as a synergetic approach.

SUBMITTER: Jiang S

PROVIDER: S-EPMC10579389 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature

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Enhancing CO2 adsorption capacity of ZIF-8 by synergetic effect of high pressure and temperature.

Jiang Shan S Liu Jingyan J Guan Jiwen J Du Xin X Chen Shoushun S Song Yang Y Huang Yining Y

Scientific reports 20231016 1

Metal-organic frameworks (MOFs) and zeolitic imidazolate frameworks (ZIFs) are promising porous materials for adsorption and storage of greenhouse gases, especially CO2. In this study, guided by the CO2 phase diagram, we explore the adsorption behavior of solid CO2 loaded with ZIF-8 framework by heating the sample under high pressures, resulting in a drastic improvement in the CO2 uptake. The behavior of CO2 under simultaneous high temperatu ...[more]

PMID: 37845308

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Project description:We performed theoretical studies of CO2 capture in atmospheric conditions by the zeolitic imidazolate framework-8 (ZIF-8) via classical Monte Carlo (MC) simulations with Metropolis sampling and classical molecular dynamics (MD) simulations in the NVT and NPT ensembles and different thermodynamic conditions. The ZIF-8 framework was described by varying unit cell dimensions in the presence of pure gases of CO2, N2, O2, Ar, and H2O steam as well as binary mixtures of CO2:N2 and CO2:H2O in s 1:1 concentration. Different chemical compositions of the framework surface was considered to provide an accurate treatment of charge and charge distribution in the nanoparticle. Hence, surface groups were represented as unsaturated zinc atom (Zn+2), 2-methylimidazole (mImH), and deprotonated 2-methylimidazole (mIm-). Force field reparameterization of the surface sites was required to reproduce the interactions of the gas molecules with the ZIF-8 surface consistent with quantum mechanics (QM) calculations and Born-Oppenheimer molecular dynamics (BOMD). It was observed that ZIF-8 selectively captures CO2 due to the negligible concentrations of N2, O2, Ar, and H2O. These molecules spontaneously migrate to the inner pores of the framework. At the surface, there is a competitive interaction between H2O, CO2, and N2, for the positively charged ZIF-8 nanoparticle with a large binding energy advantage for water molecules (on average -62, -15, and -8 kcal/mol respectively). For the neutral ZIF-8 nanoparticle, the water molecules dominate the interactions due to the occurrence of hydrogen bond with the imidazolate groups at the surface. Simulations of binary mixtures of CO2/water steam and CO2/N2 were performed to investigate binding competition between these molecules for the framework positively charged and neutral surfaces. It was found that water molecules drastically block the interaction between CO2 molecules and the framework surface, decreasing CO2 capture in the central pore, and CO2 molecules fully block the interaction between N2 molecules and the framework. These findings show that CO2 capture by ZIF-8 is possible in atmospheric environments only upon dehydration of the atmospheric gas. It further shows that ZIF-8 capture of CO2 from the atmospheric environment is dependent on thermodynamic conditions and can be increased by decreasing temperature and/or increasing pressure.

Dataset Information

Enhancing CO₂ adsorption capacity of ZIF-8 by synergetic effect of high pressure and temperature.

Publications

Enhancing CO<sub>2</sub> adsorption capacity of ZIF-8 by synergetic effect of high pressure and temperature.

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