The properties of the bonding between CO and ZIF-8 structures: a density functional theory study

被引：0

作者：

Haifeng Wang

Lianming Zhao

Wenbin Xu

Shengping Wang

Qiuyue Ding

Xiaoqing Lu

Wenyue Guo

机构：

[1] China University of Petroleum,College of Science

[2] China University of Petroleum,Key Laboratory of New Energy Physics and Materials Science in Universities of Shandong

来源：

Theoretical Chemistry Accounts | 2015年 / 134卷

关键词：

ZIF-8; Catalysis; Lewis acidity; NBO;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

The bonding properties of CO molecule with both defective and complete ZIF-8 structures are investigated by using density functional theory. Their interaction is explored by the geometry parameters, the natural bond orbital and atoms in molecules analyses, the vibrational frequency as well as the binding energy of CO molecule. The result shows that CO attaches directly to one of the 2-methylimidazolate ligands of complete ZIF-8 structure with forming a C(O)···HC–C2H2N hydrogen bond. For defective ZIF-8 structures, they form an ionic Zn–C (Zn–O) bond with a weak covalent nature through a strong σ binding orbital in C-side adsorption and donor–acceptor interaction in O-side adsorption situation, respectively. Compared to a negligible Lewis acidity of complete ZIF-8 structure, the Lewis acidity of defective structures is much stronger, and their strengths increase with the decrease in the coordination number of zinc cation. However, the net electrons accepted by zinc cations are found to decrease with the decrease in the coordination number. These quantitative results would help to understand the catalysis mechanism of some reactions incorporated in ZIF-8 and promote the acid catalysis research with respect to metal centers of MOFs and ZIFs.

引用

收藏

相关论文

共 50 条

[31] Density-Functional-Theory Study of α-Cyclodextrin Inclusion Complexes [J].

Santillan-Vargas, Hilda ;

Ramirez, Jose-Zeferino ;

Garza, Jorge ;

Vargas, Rubicelia .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2012, 112 (22) :3587-3593

[32] Arylgold(I) Complexes from Base-Assisted Transmetalation: Structures, NMR Properties, and Density-Functional Theory Calculations [J].

Partyka, David V. ;

Zeller, Matthias ;

Hunter, Allen D. ;

Gray, Thomas G. .

INORGANIC CHEMISTRY, 2012, 51 (15) :8394-8401

[33] Adsorption Properties of Two-Dimensional NaCl: A Density Functional Theory Study of the Interaction of Co, Ag, and Au Atoms with NaCl/Au(111) Ultrathin Films [J].

Chen, Hsin-Yi Tiffany ;

Giordano, Livia ;

Pacchioni, Gianfranco .

JOURNAL OF PHYSICAL CHEMISTRY C, 2014, 118 (23) :12353-12363

[34] A thermodynamic and density functional theory study of intermolecular interactions between 2-methylaniline and some alkyl acrylates [J].

Sekhar, M. Chandra .

PHYSICS AND CHEMISTRY OF LIQUIDS, 2021, 59 (06) :835-851

[35] An investigation to understand the correlation between the experimental and density functional theory calculations of noscapine [J].

Yadav, Sandeep ;

Sewariya, Shubham ;

Chandra, Ramesh ;

Singh, Prashant ;

Kumar, Ajay ;

Jain, Pallavi ;

Sachdeva, Shallu ;

Kumari, Kamlesh .

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2023, 36 (07)

[36] Density Functional Theory as a Predictive Tool for Cerium Redox Properties in Nonaqueous Solvents [J].

Levin, Jessica R. ;

Dorfner, Walter L. ;

Dai, Alan X. ;

Carroll, Patrick J. ;

Schelter, Eric J. .

INORGANIC CHEMISTRY, 2016, 55 (24) :12651-12659

[37] Modulation of electronic structures in N-doped TiO2(B) for hydrogen evolution: A density functional theory study [J].

He, Yilei ;

Wei, Yanze ;

Wang, Zumin ;

Zhou, Xu ;

Yu, Ranbo .

ENGINEERING REPORTS, 2024, 6 (06)

[38] Density functional theory study of the influence of activating and deactivating groups on Naphthalene [J].

Apebende, Chioma G. ;

Idante, Precious S. ;

Magu, Thomas O. ;

Asogwa, Fredrick C. ;

Onyebuenyi, Izubundu B. ;

Unimuke, Tomsmith O. ;

Gber, Terkumbur E. .

RESULTS IN CHEMISTRY, 2022, 4

[39] Density functional theory study of intermolecular interactions of cyclic tetrazole dimers [J].

Chermahini, Alireza Najafi ;

Ghaedi, Aseyeh ;

Teimouri, Abbas ;

Momenbeik, Fariborz ;

Dabbagh, Hossein A. .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2008, 867 (1-3) :78-84

[40] Prediction of procarbazine adsorption on the hydroxyethyl cellulose: A density functional theory study [J].

Heidarian, Sara ;

Azarakhshi, Fatemeh ;

Anafcheh, Maryam .

COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2021, 1200

← 1 2 3 4 5 →