Molecular self-diffusivity and separation of CH4/H2S in metal organic framework MIL-47(V)

被引：8

作者：

Chanajaree, Rungroj ^{[1
]}

Sailuam, Wutthigrai ^{[2
]}

Seehamart, Kompichit ^{[2
]}

机构：

[1] Chulalongkorn Univ, Met & Mat Sci Res Inst MMRI, Bangkok 10330, Thailand

[2] Rajamangala Univ Technol ISAN, Fac Engn, Dept Appl Phys, Khon Kaen Campus, Khon Kaen 40000, Thailand

来源：

MICROPOROUS AND MESOPOROUS MATERIALS | 2022年 / 335卷

关键词：

Metal organic frameworks; Hydrogen sulfide; Methane; Diffusion; Molecular dynamics simulations; NEUTRON-SCATTERING EXPERIMENTS; HYDROGEN-SULFIDE; FORCE-FIELD; ADSORPTION; DYNAMICS; CO2; H2S; COMBINATION; MIL-53(CR); REMOVAL;

D O I：

10.1016/j.micromeso.2022.111783

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

The loading dependence of self-diffusion coefficient (D-s), diffusion selectivity (s(diff)), and structural properties of pure CH4, H2S, and their mixtures in MIL-47(V) material were investigated using Molecular Dynamics (MD) simulations. The preferential adsorption sites of gas molecules in the lattice, as well as the molecular structure of gases were determined using Radial Distribution Functions (RDFs). The diffusion behavior of gas molecules diffusing in the lattice was further investigated utilizing the 2D probability density plots and free energy profiles derived by the Histogram Sampling method. Furthermore, the findings of our computational study are examined and compared to previous research.

引用

页数：7

共 45 条

[1]

Barthelet K, 2002, ANGEW CHEM INT EDIT, V41, P281, DOI 10.1002/1521-3773(20020118)41:2<281::AID-ANIE281>3.0.CO

[2]

2-Y

[3] Metal-Organic Frameworks in Heterogeneous Catalysis: Recent Progress, New Trends, and Future Perspectives [J].

Bavykina, Anastasiya ;

Kolobov, Nikita ;

Khan, Il Son ;

Bau, Jeremy A. ;

Ramirez, Adrian ;

Gascon, Jorge .

CHEMICAL REVIEWS, 2020, 120 (16) :8468-8535

[4] Isoreticular rare earth fcu-MOFs for the selective removal of H2S from CO2 containing gases [J].

Bhatt, Prashant M. ;

Belmabkhout, Youssef ;

Assen, Ayalew H. ;

Weselinski, Lukasz J. ;

Jiang, Hao ;

Cadiau, Amandine ;

Xue, Dong-Xu ;

Eddaoudi, Mohamed .

CHEMICAL ENGINEERING JOURNAL, 2017, 324 :392-396

[5] New Functionalized Metal-Organic Frameworks MIL-47-X (X = -Cl, -Br, -CH3, -CF3, -OH, -OCH3): Synthesis, Characterization, and CO2 Adsorption Properties [J].

Biswas, Shyam ;

Vanpoucke, Danny E. P. ;

Verstraelen, Toon ;

Vandichel, Matthias ;

Couck, Sarah ;

Leus, Karen ;

Liu, Ying-Ya ;

Waroquier, Michel ;

Van Speybroeck, Veronique ;

Denayer, Joeri F. M. ;

Van der Voort, Pascal .

JOURNAL OF PHYSICAL CHEMISTRY C, 2013, 117 (44) :22784-22796

[6] Sorption and breathing properties of difluorinated MIL-47 and Al-MIL-53 frameworks [J].

Biswas, Shyam ;

Couck, Sarah ;

Denysenko, Dmytro ;

Bhunia, Asamanjoy ;

Grzywa, Maciej ;

Denayer, Joeri F. M. ;

Volkmer, Dirk ;

Janiak, Christoph ;

Van Der Voort, Pascal .

MICROPOROUS AND MESOPOROUS MATERIALS, 2013, 181 :175-181

[7] Connecting theory and simulation with experiment for the study of diffusion in nanoporous solids [J].

Bukowski, Brandon C. ;

Keil, Frerich J. ;

Ravikovitch, Peter I. ;

Sastre, German ;

Snurr, Randall Q. ;

Coppens, Marc-Olivier .

ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 2021, 27 (05) :683-760

[8]

ccdc, About us

[9] Enabling Cleaner Fuels: Desulfurization by Adsorption to Microporous Coordination Polymers [J].

Cychosz, Katie A. ;

Wong-Foy, Antek G. ;

Matzger, Adam J. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2009, 131 (40) :14538-14543

[10] Why hybrid porous solids capture greenhouse gases? [J].

Ferey, Gerard ;

Serre, Christian ;

Devic, Thomas ;

Maurin, Guillaume ;

Jobic, Herve ;

Llewellyn, Philip L. ;

De Weireld, Guy ;

Vimont, Alexandre ;

Daturi, Marco ;

Chang, Jong-San .

CHEMICAL SOCIETY REVIEWS, 2011, 40 (02) :550-562

← 1 2 3 4 5 →