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Theoretical study for the interlamellar aminoalcohol functionalization of kaolinite
Hou, Xin Juan1; Li, Huiquan1; Liu, Qinfu2; Cheng, Hongfei2; He, Peng1; Lia, Shaopeng1
2015-08-30
Source PublicationAPPLIED SURFACE SCIENCE
ISSN0169-4332
Volume347Issue:AUGPages:439-447
Abstract

Fundamental problems related to aminoalcohols intercalating on kaolinite were investigated by using density functional theory method. This study examines the adsorption modes of diethanolamine and triethanolamine on kaolinite, the role of hydrogen bonds and van der Waals (vdW) forces between aminoalcohols and interlayer of kaolinite, and the change of molecular orbital occupancies of functionalized kaolinite. Results show that functionalized kaolinite is physically intercalated and covalently grafted by aminoalcohols. Non-covalent interaction analysis provides a visualized description that intercalated aminoalcohols form strong hydrogen bonds with Al octahedral sheet, and the interaction between aminoalcohols and Si tetrahedral sheet is mainly attributed to weak vdW force. The analysis of molecular orbital occupancies for kaolinite complex showed that the functionalized kaolinite has strong chemical reactivity as electron donors on the sites of grafted or intercalated aminoalcohols for further chemical reaction with other materials. (C) 2015 Elsevier B.V. All rights reserved.

KeywordKaolinite Interaction Modes Of Aminoalcohols Noncovalent Interaction Analysis Density Functional Theory
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
DOI10.1016/j.apsusc.2015.04.117
Indexed BySCI
Language英语
WOS KeywordMOLECULAR-DYNAMICS ; CRYSTAL-STRUCTURE ; SIMULATION ; COMPLEX ; MODEL
WOS Research AreaChemistry ; Materials Science ; Physics
WOS SubjectChemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter
WOS IDWOS:000356058500058
Citation statistics
Cited Times:7[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/19275
Collection湿法冶金清洁生产技术国家工程实验室
Affiliation1.Chinese Acad Sci, Key Lab Green Proc & Engn, Natl Engn Lab Hydromet Cleaner Prod Technol, Inst Proc Engn, Beijing 100190, Peoples R China
2.China Univ Min & Technol, Sch Geosci & Surveying Engn, Beijing 100083, Peoples R China
Recommended Citation
GB/T 7714
Hou, Xin Juan,Li, Huiquan,Liu, Qinfu,et al. Theoretical study for the interlamellar aminoalcohol functionalization of kaolinite[J]. APPLIED SURFACE SCIENCE,2015,347(AUG):439-447.
APA Hou, Xin Juan,Li, Huiquan,Liu, Qinfu,Cheng, Hongfei,He, Peng,&Lia, Shaopeng.(2015).Theoretical study for the interlamellar aminoalcohol functionalization of kaolinite.APPLIED SURFACE SCIENCE,347(AUG),439-447.
MLA Hou, Xin Juan,et al."Theoretical study for the interlamellar aminoalcohol functionalization of kaolinite".APPLIED SURFACE SCIENCE 347.AUG(2015):439-447.
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