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Molecular-Level Investigation of the Adsorption Mechanisms of Toluene and Aniline on Natural and Organically Modified Montmorillonite
Hou, Xin-Juan1; Li, Huiquan1; He, Peng1; Li, Shaopeng1; Liu, Qinfu2
2015-11-12
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
ISSN1089-5639
Volume119Issue:45Pages:11199-11207
AbstractThe 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.
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1021/acs.jpca.5b09475
Indexed BySCI
Language英语
WOS KeywordCATION-PI INTERACTIONS ; POLYCYCLIC AROMATIC-HYDROCARBONS ; DENSITY-FUNCTIONAL THEORY ; HYDROGEN-BOND ; AB-INITIO ; DYNAMICS ; SIMULATION ; SORPTION ; TETRAMETHYLAMMONIUM ; KAOLINITE
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
Funding OrganizationNational Program on Key Basic Research Project (973 Program)(2013CB632605) ; National Natural Science Foundation of China (NSFC)(51034006)
WOS IDWOS:000364435300019
Citation statistics
Cited Times:12[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/19809
Collection湿法冶金清洁生产技术国家工程实验室
Affiliation1.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
Recommended Citation
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.
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