Adsorption and separation of CH4/H2 in MIL-101s by molecular simulation study

Defei Liu; Jerry Lin; Zhong Li; Hongxia Xi

doi:10.1016/j.ces.2013.05.009

Adsorption and separation of CH₄/H₂ in MIL-101s by molecular simulation study

Defei Liu, Jerry Lin, Zhong Li, Hongxia Xi

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

21 Scopus citations

Abstract

MIL-101s offer potential application for CH₄/H₂ adsorption separation owing to its high porosity and excellent chemical stability. In this work, the grand canonical Monte Carlo method was employed to study the adsorption and separation of CH₄/H₂ on a novel series of MIL-101s materials, such as MIL-101, MIL-101_NDC and new constructed MIL-101_R₇-BDC. The simulation results showed that CH₄ was preferentially adsorbed over H₂ in all MIL-101s. The adsorption capacities of pure CH₄ and H₂ on MIL-101_NDC were much higher than that in the other two MIL-101s, due to its largest S_acc (accessible surface area) and V_p (pore volume). The adsorption-site results suggested that the super-tetrahedras were the main adsorption site for CH₄ molecules in all studied MIL-101s. Moreover, the additional benzene rings in MIL-101_R₇-BDC introduced several new CH₄ adsorption sites which were close to the edge of large and small cages. Finally, we found that MIL-101_R₇-BDC had the highest CH₄ selectivity. CH₄ selectivity of MIL-101s was significantly affected by δq_st (adsorption heat) and S_acc (accessible surface area) in terms of different organic ligands.

Original language	English (US)
Pages (from-to)	246-254
Number of pages	9
Journal	Chemical Engineering Science
Volume	98
DOIs	https://doi.org/10.1016/j.ces.2013.05.009
State	Published - Jul 19 2013

Keywords

Adsorption
MIL-101s
Selectivity
Separations
Simulation

ASJC Scopus subject areas

General Chemistry
General Chemical Engineering
Industrial and Manufacturing Engineering

Access to Document

10.1016/j.ces.2013.05.009

Cite this

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title = "Adsorption and separation of CH4/H2 in MIL-101s by molecular simulation study",

abstract = "MIL-101s offer potential application for CH4/H2 adsorption separation owing to its high porosity and excellent chemical stability. In this work, the grand canonical Monte Carlo method was employed to study the adsorption and separation of CH4/H2 on a novel series of MIL-101s materials, such as MIL-101, MIL-101_NDC and new constructed MIL-101_R7-BDC. The simulation results showed that CH4 was preferentially adsorbed over H2 in all MIL-101s. The adsorption capacities of pure CH4 and H2 on MIL-101_NDC were much higher than that in the other two MIL-101s, due to its largest Sacc (accessible surface area) and Vp (pore volume). The adsorption-site results suggested that the super-tetrahedras were the main adsorption site for CH4 molecules in all studied MIL-101s. Moreover, the additional benzene rings in MIL-101_R7-BDC introduced several new CH4 adsorption sites which were close to the edge of large and small cages. Finally, we found that MIL-101_R7-BDC had the highest CH4 selectivity. CH4 selectivity of MIL-101s was significantly affected by δqst (adsorption heat) and Sacc (accessible surface area) in terms of different organic ligands.",

keywords = "Adsorption, MIL-101s, Selectivity, Separations, Simulation",

author = "Defei Liu and Jerry Lin and Zhong Li and Hongxia Xi",

note = "Funding Information: This work was supported by the National Natural Science Foundation of China (Nos. 20936001 and 21176084), the National High Technology Research and Development Program of China (No.2013AA065005), Guangdong Natural Science Foundation (S2011030001366) and the over study program of GuangZhou Elite projet are gratefully acknowledged. Copyright: Copyright 2017 Elsevier B.V., All rights reserved.",

year = "2013",

month = jul,

day = "19",

doi = "10.1016/j.ces.2013.05.009",

language = "English (US)",

volume = "98",

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T1 - Adsorption and separation of CH4/H2 in MIL-101s by molecular simulation study

AU - Liu, Defei

AU - Lin, Jerry

AU - Li, Zhong

AU - Xi, Hongxia

N1 - Funding Information: This work was supported by the National Natural Science Foundation of China (Nos. 20936001 and 21176084), the National High Technology Research and Development Program of China (No.2013AA065005), Guangdong Natural Science Foundation (S2011030001366) and the over study program of GuangZhou Elite projet are gratefully acknowledged. Copyright: Copyright 2017 Elsevier B.V., All rights reserved.

PY - 2013/7/19

Y1 - 2013/7/19

N2 - MIL-101s offer potential application for CH4/H2 adsorption separation owing to its high porosity and excellent chemical stability. In this work, the grand canonical Monte Carlo method was employed to study the adsorption and separation of CH4/H2 on a novel series of MIL-101s materials, such as MIL-101, MIL-101_NDC and new constructed MIL-101_R7-BDC. The simulation results showed that CH4 was preferentially adsorbed over H2 in all MIL-101s. The adsorption capacities of pure CH4 and H2 on MIL-101_NDC were much higher than that in the other two MIL-101s, due to its largest Sacc (accessible surface area) and Vp (pore volume). The adsorption-site results suggested that the super-tetrahedras were the main adsorption site for CH4 molecules in all studied MIL-101s. Moreover, the additional benzene rings in MIL-101_R7-BDC introduced several new CH4 adsorption sites which were close to the edge of large and small cages. Finally, we found that MIL-101_R7-BDC had the highest CH4 selectivity. CH4 selectivity of MIL-101s was significantly affected by δqst (adsorption heat) and Sacc (accessible surface area) in terms of different organic ligands.

AB - MIL-101s offer potential application for CH4/H2 adsorption separation owing to its high porosity and excellent chemical stability. In this work, the grand canonical Monte Carlo method was employed to study the adsorption and separation of CH4/H2 on a novel series of MIL-101s materials, such as MIL-101, MIL-101_NDC and new constructed MIL-101_R7-BDC. The simulation results showed that CH4 was preferentially adsorbed over H2 in all MIL-101s. The adsorption capacities of pure CH4 and H2 on MIL-101_NDC were much higher than that in the other two MIL-101s, due to its largest Sacc (accessible surface area) and Vp (pore volume). The adsorption-site results suggested that the super-tetrahedras were the main adsorption site for CH4 molecules in all studied MIL-101s. Moreover, the additional benzene rings in MIL-101_R7-BDC introduced several new CH4 adsorption sites which were close to the edge of large and small cages. Finally, we found that MIL-101_R7-BDC had the highest CH4 selectivity. CH4 selectivity of MIL-101s was significantly affected by δqst (adsorption heat) and Sacc (accessible surface area) in terms of different organic ligands.

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