Home

Citation: NIU Ji-Nan, QIANG Ying-Huai, WANG Zhi-Hui. Energy Minimization Modeling of Fluorine Substitution for Interlayer Hydroxyl in Kaolinite[J]. Acta Physico-Chimica Sinica, ;2010, 26(06): 1541-1551. doi: 10.3866/PKU.WHXB20100515 shu

Energy Minimization Modeling of Fluorine Substitution for Interlayer Hydroxyl in Kaolinite

1.
School of Materials Science and Engineering, China University of Mining and Technology, Xuzhou 221116, Jiangsu Province, P. R. China

Received Date: 23 November 2009
Available Online: 30 March 2010

We investigated the causes of distortions and the influence of hydrogen bonding on these distortions in kaolinite. We used CLAYFF supplemented with fluorine potential parameters for the energy minimization modeling of different molar fractions of fluorine substitution for interlayer hydroxyls. Results show that the reasons for tetrahedral basal oxygen corrugation are Al—O (connected oxygen) bond stretching because of the misfit between tetrahedral and octahedral sheets and the requirement of the tetrahedron to maintain its shape. The reason for tetrahedral rotation is similar to Newnham's explanation. The counter-rotation of the upper and lower triads in the octahedron results from: (1) the misfit between tetrahedral and octahedral sheets, specifically the increase in the O—Al—O angle (θ1) and the Al—O—Al angle (θ2) between connected oxygens/inner hydroxyl oxygens and Al, the O—Al—O angle (θ4) and the Al—O—Al angle (θ5) between the interlayer hydroxyl oxygens and Al, and a decrease in the octahedral co-edge O—Al—Oangle(θ3); (2) the decrease in θ1, θ2 and the increase in θ3 because of the repulsion between Al and Si; (3) restructuring caused by the bond angles in (1) and (2); (4) the special network structure of kaolinite. In addition, the shortening of the octahedral O-O co-edge and the approach of Al to the interlayer hydroxyl oxygen also result from effects (1)-(4). Octahedral flattening results from an increase in θ1, θ2, θ4 and θ5 and from a decrease in θ3. The interlayer hydrogen bonds inhibit tetrahedral basal oxygen corrugation, octahedral flattening and the counter-rotation of the upper and lower triads in the octahedron, but it has an opposite role during tetrahedral rotation. Furthermore, when the fluorine content is low (xF=0-0.7), an increase in the interlayer distance is not obvious with an increase in fluorine content and this confirms that ammoniumfluoride may not be necessarily involved in the hydration of kaolinite.
- Kaolinite,
- Fluorine substitution,
- Structure distortion,
- Hydration
1. [1]
  Jinghua Wang , Yanxin Yu , Yanbiao Ren , Yesheng Wang . Integration of Science and Education: Investigation of Tributyl Citrate Synthesis under the Promotion of Hydrate Molten Salts for Research and Innovation Training. University Chemistry, 2024, 39(11): 232-240. doi: 10.3866/PKU.DXHX202402057
2. [2]
  Xiaoning TANG , Shu XIA , Jie LEI , Xingfu YANG , Qiuyang LUO , Junnan LIU , An XUE . Fluorine-doped MnO₂ with oxygen vacancy for stabilizing Zn-ion batteries. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1671-1678. doi: 10.11862/CJIC.20240149
3. [3]
  Shahua Huang , Xiaoming Guo , Lin Lin , Guangping Chang , Sheng Han , Zuxin Zhou . Application of “Integration of Industry and Education” in Engineering Chemistry: Improvement of the Pesticide Fipronil Production. University Chemistry, 2024, 39(3): 199-204. doi: 10.3866/PKU.DXHX202309064
4. [4]
  Xiaofeng Xia , Jielian Zhu . Innovative Comprehensive Experimental Design: Synthesis of 6-Fluoro-N-benzoyl Tetrahydroquinoline. University Chemistry, 2024, 39(10): 344-352. doi: 10.12461/PKU.DXHX202405063
5. [5]
  Tingting Yu , Si Chen , Lianglong Sun , Tongtong Shi , Kai Sun , Xin Wang . Comprehensive Experimental Design for the Photochemical Synthesis, Analysis, and Characterization of Difluoropyrroles. University Chemistry, 2024, 39(11): 196-203. doi: 10.3866/PKU.DXHX202401022
6. [6]
  Yang Chen , Peng Chen , Yuyang Song , Yuxue Jin , Song Wu . Application of Chemical Transformation Driven Impurity Separation in Experiments Teaching: A Novel Method for Purification of α-Fluorinated Mandelic Acid. University Chemistry, 2024, 39(6): 253-263. doi: 10.3866/PKU.DXHX202310077
7. [7]
  Yan Liu , Yuexiang Zhu , Luhua Lai . Introduction to Blended and Small-Class Teaching in Structural Chemistry: Exploring the Structure and Properties of Crystals. University Chemistry, 2024, 39(3): 1-4. doi: 10.3866/PKU.DXHX202306084
8. [8]
  Zitong Chen , Zipei Su , Jiangfeng Qian . Aromatic Alkali Metal Reagents: Structures, Properties and Applications. University Chemistry, 2024, 39(8): 149-162. doi: 10.3866/PKU.DXHX202311054
9. [9]
  Kun WANG , Wenrui LIU , Peng JIANG , Yuhang SONG , Lihua CHEN , Zhao DENG . Hierarchical hollow structured BiOBr-Pt catalysts for photocatalytic CO₂ reduction. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1270-1278. doi: 10.11862/CJIC.20240037
10. [10]
  Haitang WANG , Yanni LING , Xiaqing MA , Yuxin CHEN , Rui ZHANG , Keyi WANG , Ying ZHANG , Wenmin WANG . Construction, crystal structures, and biological activities of two Ln^Ⅲ₃ complexes. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1474-1482. doi: 10.11862/CJIC.20240188
11. [11]
  Dongju Zhang . Exploring the Descriptions and Connotations of Basic Concepts of Teaching Crystal Structures. University Chemistry, 2024, 39(3): 18-22. doi: 10.3866/PKU.DXHX202304003
12. [12]
  Weina Wang , Fengyi Liu , Wenliang Wang . “Extracting Commonality, Delving into Typicals, Deriving Individuality”: Constructing a Knowledge Graph of Crystal Structures. University Chemistry, 2024, 39(3): 36-42. doi: 10.3866/PKU.DXHX202308029
13. [13]
  Ji Qi , Jianan Zhu , Yanxu Zhang , Jiahao Yang , Chunting Zhang . Visible Color Change of Copper (II) Complexes in Reversible SCSC Transformation: The Effect of Structure on Color. University Chemistry, 2024, 39(3): 43-57. doi: 10.3866/PKU.DXHX202307050
14. [14]
  Wenyan Dan , Weijie Li , Xiaogang Wang . The Technical Analysis of Visual Software ShelXle for Refinement of Small Molecular Crystal Structure. University Chemistry, 2024, 39(3): 63-69. doi: 10.3866/PKU.DXHX202302060
15. [15]
  Junqiao Zhuo , Xinchen Huang , Qi Wang . Symbol Representation of the Packing-Filling Model of the Crystal Structure and Its Application. University Chemistry, 2024, 39(3): 70-77. doi: 10.3866/PKU.DXHX202311100
16. [16]
  Hongwei Ma , Hui Li . Three Methods for Structure Determination from Powder Diffraction Data. University Chemistry, 2024, 39(3): 94-102. doi: 10.3866/PKU.DXHX202310035
17. [17]
  Yanxin Wang , Hongjuan Wang , Yuren Shi , Yunxia Yang . Application of Python for Visualizing in Structural Chemistry Teaching. University Chemistry, 2024, 39(3): 108-117. doi: 10.3866/PKU.DXHX202306005
18. [18]
  Guoxian Zhu , Jing Chen , Rongkai Pan . Enhancing the Teaching Quality of Atomic Structure: Insights and Strategies. University Chemistry, 2024, 39(3): 376-383. doi: 10.3866/PKU.DXHX202305027
19. [19]
  Xuyang Wang , Jiapei Zhang , Lirui Zhao , Xiaowen Xu , Guizheng Zou , Bin Zhang . Theoretical Study on the Structure and Stability of Copper-Ammonia Coordination Ions. University Chemistry, 2024, 39(3): 384-389. doi: 10.3866/PKU.DXHX202309065
20. [20]
  Tianyun Chen , Ruilin Xiao , Xinsheng Gu , Yunyi Shao , Qiujun Lu . Synthesis, Crystal Structure, and Mechanoluminescence Properties of Lanthanide-Based Organometallic Complexes. University Chemistry, 2024, 39(5): 363-370. doi: 10.3866/PKU.DXHX202312017

Get Citation

PDF

XML

Metrics

PDF Downloads(1083)
Abstract views(2321)
HTML views(0)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888

DownLoad: Full-Size Img PowerPoint

Return