Adsorption and diffusion of carbon dioxide on ZIF-68

Yang Liu; Alexandra Kasik; Nick Linneen; Jing Liu; Jerry Lin

doi:10.1016/j.ces.2014.07.030

Adsorption and diffusion of carbon dioxide on ZIF-68

Yang Liu, Alexandra Kasik, Nick Linneen, Jing Liu, Jerry Lin

Research output: Contribution to journal › Article › peer-review

43 Scopus citations

Abstract

Zeolitic imidazolate framework ZIF-68 crystals of hexagonal rod shape were synthesized and used to study adsorption and diffusion of CO₂ on ZIF-68. Grand canonical Monte Carlo (GCMC) calculations were performed to understand the CO₂ adsorption sites on ZIF-68. Experimentally measured CO₂ adsorption isotherms on ZIF-68 can be described by Langmuir adsorption isotherm. The molecular simulation results agree well with the experimental CO₂ adsorption isotherms and heats of adsorption. The molecular simulation, coupled with the experimental isotherm data, has identified a new site between the faces of two converse nIM linkers, in addition to the two previously known sites for CO₂ adsorption on ZIF-68. Diffusivity of CO₂ on ZIF-68, obtained with a one-dimensional diffusion model, is in the range 1.1-1.6×10^-7cm²/s in 298-328K, with an activation energy of 8.9kJ/mol. The experimentally measured CO₂ diffusivity data of ZIF-68 is about one order of magnitude smaller than that obtained by molecular dynamic simulation.

Original language	English (US)
Pages (from-to)	32-40
Number of pages	9
Journal	Chemical Engineering Science
Volume	118
DOIs	https://doi.org/10.1016/j.ces.2014.07.030
State	Published - Oct 18 2014

Keywords

Diffusion
Metal-organic framework
Microporous materials
Molecular simulation

ASJC Scopus subject areas

Chemistry(all)
Chemical Engineering(all)
Industrial and Manufacturing Engineering

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title = "Adsorption and diffusion of carbon dioxide on ZIF-68",

abstract = "Zeolitic imidazolate framework ZIF-68 crystals of hexagonal rod shape were synthesized and used to study adsorption and diffusion of CO2 on ZIF-68. Grand canonical Monte Carlo (GCMC) calculations were performed to understand the CO2 adsorption sites on ZIF-68. Experimentally measured CO2 adsorption isotherms on ZIF-68 can be described by Langmuir adsorption isotherm. The molecular simulation results agree well with the experimental CO2 adsorption isotherms and heats of adsorption. The molecular simulation, coupled with the experimental isotherm data, has identified a new site between the faces of two converse nIM linkers, in addition to the two previously known sites for CO2 adsorption on ZIF-68. Diffusivity of CO2 on ZIF-68, obtained with a one-dimensional diffusion model, is in the range 1.1-1.6×10-7cm2/s in 298-328K, with an activation energy of 8.9kJ/mol. The experimentally measured CO2 diffusivity data of ZIF-68 is about one order of magnitude smaller than that obtained by molecular dynamic simulation.",

keywords = "Diffusion, Metal-organic framework, Microporous materials, Molecular simulation",

author = "Yang Liu and Alexandra Kasik and Nick Linneen and Jing Liu and Jerry Lin",

year = "2014",

month = oct,

day = "18",

doi = "10.1016/j.ces.2014.07.030",

language = "English (US)",

volume = "118",

pages = "32--40",

journal = "Chemical Engineering Science",

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T1 - Adsorption and diffusion of carbon dioxide on ZIF-68

AU - Liu, Yang

AU - Kasik, Alexandra

AU - Linneen, Nick

AU - Liu, Jing

AU - Lin, Jerry

PY - 2014/10/18

Y1 - 2014/10/18

N2 - Zeolitic imidazolate framework ZIF-68 crystals of hexagonal rod shape were synthesized and used to study adsorption and diffusion of CO2 on ZIF-68. Grand canonical Monte Carlo (GCMC) calculations were performed to understand the CO2 adsorption sites on ZIF-68. Experimentally measured CO2 adsorption isotherms on ZIF-68 can be described by Langmuir adsorption isotherm. The molecular simulation results agree well with the experimental CO2 adsorption isotherms and heats of adsorption. The molecular simulation, coupled with the experimental isotherm data, has identified a new site between the faces of two converse nIM linkers, in addition to the two previously known sites for CO2 adsorption on ZIF-68. Diffusivity of CO2 on ZIF-68, obtained with a one-dimensional diffusion model, is in the range 1.1-1.6×10-7cm2/s in 298-328K, with an activation energy of 8.9kJ/mol. The experimentally measured CO2 diffusivity data of ZIF-68 is about one order of magnitude smaller than that obtained by molecular dynamic simulation.

AB - Zeolitic imidazolate framework ZIF-68 crystals of hexagonal rod shape were synthesized and used to study adsorption and diffusion of CO2 on ZIF-68. Grand canonical Monte Carlo (GCMC) calculations were performed to understand the CO2 adsorption sites on ZIF-68. Experimentally measured CO2 adsorption isotherms on ZIF-68 can be described by Langmuir adsorption isotherm. The molecular simulation results agree well with the experimental CO2 adsorption isotherms and heats of adsorption. The molecular simulation, coupled with the experimental isotherm data, has identified a new site between the faces of two converse nIM linkers, in addition to the two previously known sites for CO2 adsorption on ZIF-68. Diffusivity of CO2 on ZIF-68, obtained with a one-dimensional diffusion model, is in the range 1.1-1.6×10-7cm2/s in 298-328K, with an activation energy of 8.9kJ/mol. The experimentally measured CO2 diffusivity data of ZIF-68 is about one order of magnitude smaller than that obtained by molecular dynamic simulation.

KW - Diffusion

KW - Metal-organic framework

KW - Microporous materials

KW - Molecular simulation

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