Molecular-Level Investigation of the Adsorption Mechanisms of Toluene and Aniline on Natural and Organically Modified Montmorillonite

CORC > 过程工程研究所 > 中国科学院过程工程研究所 > 湿法冶金清洁生产技术国家工程实验室

	Molecular-Level Investigation of the Adsorption Mechanisms of Toluene and Aniline on Natural and Organically Modified Montmorillonite
	Hou, Xin-Juan 1; Li, Huiquan 1; He, Peng 1; Li, Shaopeng 1; Liu, Qinfu 2
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2015-11-12
卷号	119 期号:45 页码:11199-11207
ISSN号	1089-5639
英文摘要	The present work reports the adsorption mechanisms of aniline and toluene in dry and hydrated montmorillonite (MMT-Na and MMT-Na-W) and tetra-methylammonium-cation-modified MMT (MMT-TMA) as determined through density functional theory. These theoretical investigations explicitly demonstrate that cation-pi interactions between Na+/TMA(+) cations and aromatics play the key role in adsorption of organics over MMT-Na and MMT-TMA. Weak hydrogen bonds between the H atoms of organics and basal O atoms of tetrahedral silicate also stabilize the location of organics. The combination of interactions between water and basal O atoms and between organics and water molecules in hydrated MMT complexes strengthens the adsorption of organics on MMT, resulting in higher formation energies in hydrated organically intercalated MMTs than in the corresponding dry complexes. The adsorption of organics also changes frontier orbital distributions and consequently promotes the preferential occurrence of reactions on the organics rather than on the MMT layers. These adsorption mechanisms predicted by theoretical investigation can be used to explicate the adsorption of aromatic organics on aluminosilicates with different external environment.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]	Chemistry ; Physics
关键词[WOS]	CATION-PI INTERACTIONS ; POLYCYCLIC AROMATIC-HYDROCARBONS ; DENSITY-FUNCTIONAL THEORY ; HYDROGEN-BOND ; AB-INITIO ; DYNAMICS ; SIMULATION ; SORPTION ; TETRAMETHYLAMMONIUM ; KAOLINITE
收录类别	SCI
语种	英语
WOS记录号	WOS:000364435300019
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/19809]
专题	过程工程研究所_湿法冶金清洁生产技术国家工程实验室
作者单位	1.Chinese Acad Sci, Inst Proc Engn, Key Lab Green Proc & Engn, Natl Engn Lab Hydromet Cleaner Prod Technol, Beijing 100190, Peoples R China 2.China Univ Min & Technol, Sch Geosci & Surveying Engn, Beijing 100083, Peoples R China
推荐引用方式 GB/T 7714	Hou, Xin-Juan,Li, Huiquan,He, Peng,et al. Molecular-Level Investigation of the Adsorption Mechanisms of Toluene and Aniline on Natural and Organically Modified Montmorillonite[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2015,119(45):11199-11207.
APA	Hou, Xin-Juan,Li, Huiquan,He, Peng,Li, Shaopeng,&Liu, Qinfu.(2015).Molecular-Level Investigation of the Adsorption Mechanisms of Toluene and Aniline on Natural and Organically Modified Montmorillonite.JOURNAL OF PHYSICAL CHEMISTRY A,119(45),11199-11207.
MLA	Hou, Xin-Juan,et al."Molecular-Level Investigation of the Adsorption Mechanisms of Toluene and Aniline on Natural and Organically Modified Montmorillonite".JOURNAL OF PHYSICAL CHEMISTRY A 119.45(2015):11199-11207.