Porous MOF-205 with multiple modifications for efficiently storing hydrogen and methane as well as separating carbon dioxide from hydrogen and methane

Genjian Xu; Zhaoshun Meng; Yuzhen Liu; Xiaojian Guo; Kaiming Deng; Lifeng Ding; Ruifeng Lu

doi:10.1002/er.4631

Porous MOF-205 with multiple modifications for efficiently storing hydrogen and methane as well as separating carbon dioxide from hydrogen and methane

Genjian Xu, Zhaoshun Meng, Yuzhen Liu, Xiaojian Guo, Kaiming Deng, Lifeng Ding, Ruifeng Lu^*

^*Corresponding author for this work

Department of Chemistry and Materials Science

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

18 Citations (Scopus)

Abstract

In this work, quantum mechanical calculations and grand canonical Monte Carlo simulations were performed to study H₂ and CH₄ uptakes as well as CO₂ separation from CH₄ or H₂ in MOF-205 with different modification approaches. Upon C₄₈B₁₂ impregnation and Li decoration, B-doped MOF-205 shows remarkably improved gas adsorption and separation performances. Under ambient condition, both H₂ and CH₄ storage capacities in the modified materials meet the targets set by the US Department of Energy. Moreover, Li doping greatly increases the separation selectivity of CO₂ in CO₂/CH₄ and CO₂/H₂ mixtures. This multiple modifications strategy opens the door to the production of porous nanomaterials with higher gaseous adsorption and separation capabilities.

Original language	English
Pages (from-to)	7517-7528
Number of pages	12
Journal	International Journal of Energy Research
Volume	43
Issue number	13
DOIs	https://doi.org/10.1002/er.4631
Publication status	Published - 25 Oct 2019

Keywords

Li doping
MOF-205
density functional theory calculations
fullerene impregnation
gas separation
grand canonical Monte Carlo simulations; hydrogen storage
methane storage

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10.1002/er.4631

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title = "Porous MOF-205 with multiple modifications for efficiently storing hydrogen and methane as well as separating carbon dioxide from hydrogen and methane",

abstract = "In this work, quantum mechanical calculations and grand canonical Monte Carlo simulations were performed to study H2 and CH4 uptakes as well as CO2 separation from CH4 or H2 in MOF-205 with different modification approaches. Upon C48B12 impregnation and Li decoration, B-doped MOF-205 shows remarkably improved gas adsorption and separation performances. Under ambient condition, both H2 and CH4 storage capacities in the modified materials meet the targets set by the US Department of Energy. Moreover, Li doping greatly increases the separation selectivity of CO2 in CO2/CH4 and CO2/H2 mixtures. This multiple modifications strategy opens the door to the production of porous nanomaterials with higher gaseous adsorption and separation capabilities.",

keywords = "Li doping, MOF-205, density functional theory calculations, fullerene impregnation, gas separation, grand canonical Monte Carlo simulations; hydrogen storage, methane storage",

author = "Genjian Xu and Zhaoshun Meng and Yuzhen Liu and Xiaojian Guo and Kaiming Deng and Lifeng Ding and Ruifeng Lu",

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year = "2019",

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doi = "10.1002/er.4631",

language = "English",

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T1 - Porous MOF-205 with multiple modifications for efficiently storing hydrogen and methane as well as separating carbon dioxide from hydrogen and methane

AU - Xu, Genjian

AU - Meng, Zhaoshun

AU - Liu, Yuzhen

AU - Guo, Xiaojian

AU - Deng, Kaiming

AU - Ding, Lifeng

AU - Lu, Ruifeng

PY - 2019/10/25

Y1 - 2019/10/25

N2 - In this work, quantum mechanical calculations and grand canonical Monte Carlo simulations were performed to study H2 and CH4 uptakes as well as CO2 separation from CH4 or H2 in MOF-205 with different modification approaches. Upon C48B12 impregnation and Li decoration, B-doped MOF-205 shows remarkably improved gas adsorption and separation performances. Under ambient condition, both H2 and CH4 storage capacities in the modified materials meet the targets set by the US Department of Energy. Moreover, Li doping greatly increases the separation selectivity of CO2 in CO2/CH4 and CO2/H2 mixtures. This multiple modifications strategy opens the door to the production of porous nanomaterials with higher gaseous adsorption and separation capabilities.

AB - In this work, quantum mechanical calculations and grand canonical Monte Carlo simulations were performed to study H2 and CH4 uptakes as well as CO2 separation from CH4 or H2 in MOF-205 with different modification approaches. Upon C48B12 impregnation and Li decoration, B-doped MOF-205 shows remarkably improved gas adsorption and separation performances. Under ambient condition, both H2 and CH4 storage capacities in the modified materials meet the targets set by the US Department of Energy. Moreover, Li doping greatly increases the separation selectivity of CO2 in CO2/CH4 and CO2/H2 mixtures. This multiple modifications strategy opens the door to the production of porous nanomaterials with higher gaseous adsorption and separation capabilities.

KW - Li doping

KW - MOF-205

KW - density functional theory calculations

KW - fullerene impregnation

KW - gas separation

KW - grand canonical Monte Carlo simulations; hydrogen storage

KW - methane storage

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JO - International Journal of Energy Research

JF - International Journal of Energy Research

IS - 13

ER -

Porous MOF-205 with multiple modifications for efficiently storing hydrogen and methane as well as separating carbon dioxide from hydrogen and methane

Abstract

Keywords

UN SDGs

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