Theoretical Study of the CO2 Adsorption by Zeolitic Imidazolate Frameworks (ZIFs)

被引：21

作者：

Izzaouihda, Safia ^{[1
]}

Abou El Makarim, Hassna ^{[1
]}

Benoit, David M. ^{[2
,3
]}

Komiha, Najia ^{[1
]}

机构：

[1] Univ Mohammed 5, Fac Sci, Dept Chem, Lab LS3ME,Team Theoret Chem & Mol Modeling, BP1014, Rabat, Morocco

[2] Univ Hull, Sch Math & Phys Sci, EA Milne Ctr Astrophys, Kingston Upon Hull HU6 7RX, N Humberside, England

[3] Univ Hull, Sch Math & Phys Sci, GW Gray Ctr Adv Mat, Chem, Kingston Upon Hull HU6 7RX, N Humberside, England

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2017年 / 121卷 / 37期

关键词：

AB-INITIO; PSEUDOPOTENTIALS; PREDICTIONS; SIMULATIONS; EXCHANGE;

D O I：

10.1021/acs.jpcc.7b04977

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Density functional theory with Grimme's empirical correction, DFT-D3, has been used to examine the adsorption of a carbon dioxide molecule by different sets of zeolitic imidazolate framework materials (ZIF-1 to -4, -6 to -10, and -zni). We have calculated the interaction energy, the dipole moment variation, and the charge density difference for the different CO2@ZIF structures. Our study shows a strong relationship between the CO, adsorption energy and the volume of the cavities of the ZIFs: the capture of carbon dioxide depends on the shape and size of the ZIFs pore in which CO, has been inserted. The physisorption phenomena that govern the adsorption of CO, molecule require both it-stacking interactions and hydrogen-like bonding. We have found that adsorption does not change the geometry of CO2, but it induces a significant structural change in some ZIF structures.

引用

页码：20259 / 20265

页数：7

共 28 条

[1]

[Anonymous], CP2K code

[2] Control of Pore Size and Functionality in Isoreticular Zeolitic Imidazolate Frameworks and their Carbon Dioxide Selective Capture Properties [J].

Banerjee, Rahul ;

Furukawa, Hiroyasu ;

Britt, David ;

Knobler, Carolyn ;

O'Keeffe, Michael ;

Yaghi, Omar M. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2009, 131 (11) :3875-+

[3] AbInitio and DFT Studies on CO2 Interacting with Znq+-Imidazole (q=0, 1, 2) Complexes: Prediction of Charge Transfer through σ- or π-Type Models [J].

Boulmene, Reda ;

Boussouf, Karim ;

Prakash, Muthuramalingam ;

Komiha, Najia ;

Al-Mogren, Muneerah M. ;

Hochlaf, Majdi .

CHEMPHYSCHEM, 2016, 17 (07) :994-1005

[4] Zeolitic imidazolate framework materials: recent progress in synthesis and applications [J].

Chen, Binling ;

Yang, Zhuxian ;

Zhu, Yanqiu ;

Xia, Yongde .

JOURNAL OF MATERIALS CHEMISTRY A, 2014, 2 (40) :16811-16831

[5] Separable dual-space Gaussian pseudopotentials [J].

Goedecker, S ;

Teter, M ;

Hutter, J .

PHYSICAL REVIEW B, 1996, 54 (03) :1703-1710

[6] A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu [J].

Grimme, Stefan ;

Antony, Jens ;

Ehrlich, Stephan ;

Krieg, Helge .

JOURNAL OF CHEMICAL PHYSICS, 2010, 132 (15)

[7] Accurate Ab Initio-Based Force Field for Predictive CO2 Uptake Simulations in MOFs and ZIFs: Development and Applications for MTV-MOFs [J].

Han, Sang Soo ;

Kim, Daejin ;

Jung, Dong Hyun ;

Cho, Sangyeon ;

Choi, Seung-Hoon ;

Jung, Yousung .

JOURNAL OF PHYSICAL CHEMISTRY C, 2012, 116 (38) :20254-20261

[8] Relativistic separable dual-space Gaussian pseudopotentials from H to Rn [J].

Hartwigsen, C ;

Goedecker, S ;

Hutter, J .

PHYSICAL REVIEW B, 1998, 58 (07) :3641-3662

[9] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[10] Equilibrium Adsorption Studies of CO2, CH4, and N2 on Amine Functionalized Polystyrene [J].

Khot, Kalpesh M. ;

Heer, Parminder Kaur K. S. ;

Biniwale, Rajesh B. ;

Gaikar, Vilas G. .

SEPARATION SCIENCE AND TECHNOLOGY, 2014, 49 (15) :2376-2388

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