2014
DOI: 10.1007/s00894-014-2373-7
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Theoretical study of adsorption of nitrogen-containing environmental contaminants on kaolinite surfaces

Abstract: The adsorption of nitrogen-containing compounds (NCCs) including 2,4,6-trinitrotoluene (TNT), 2,4-dinitrotoluene (DNT), 2,4-dinitroanisole (DNAN), and 3-nitro-1,2,4-triazol-5-one (NTO) on kaolinite surfaces was investigated. The M06-2X and M06-2X-D3 density functionals were applied with the cluster approximation. Several different positions of NCCs relative to the adsorption sites of kaolinite were examined, including NCCs in perpendicular and parallel orientation toward both surface models of kaolinite. The b… Show more

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Cited by 10 publications
(6 citation statements)
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“…The isolated kaolinite layer is electroneutral so the interlayer space is empty and no compensating cations are required. Such models have been used in various investigations Scott et al, 2014 ;Wang et al, 2013 ;Robinson et al, 2007 ;Michalkova and Tunega, 2007). The surface of the octahedral sheet is covered with surface hydroxyl groups, which are involved in hydrogen bonds with basal oxygen atoms of the adjacent layer.…”
Section: Methodsmentioning
confidence: 99%
“…The isolated kaolinite layer is electroneutral so the interlayer space is empty and no compensating cations are required. Such models have been used in various investigations Scott et al, 2014 ;Wang et al, 2013 ;Robinson et al, 2007 ;Michalkova and Tunega, 2007). The surface of the octahedral sheet is covered with surface hydroxyl groups, which are involved in hydrogen bonds with basal oxygen atoms of the adjacent layer.…”
Section: Methodsmentioning
confidence: 99%
“…2a) with the molecular formula Al 6 Si 6 O 36 H 30 was constructed similar to those used in several previous studies. 32,33 It has two basal surfaces as shown in Fig. 2b and c.…”
Section: Models Of Collectors and Mineralsmentioning
confidence: 99%
“…2d). The previous studies [32][33][34] utilizing cluster models for mineral surfaces emphasized the reliability of the cluster approach for adsorption studies.…”
Section: Models Of Collectors and Mineralsmentioning
confidence: 99%
“…Anatase (TiO 2 ) is a semiconductor mineral, present in suspended soil particles, with high photocatalytic activity [17,18]. On the other hand, kaolinite was selected as a proxy for the soil clay minerals [7,[19][20][21][22].…”
Section: Introductionmentioning
confidence: 99%