2022
DOI: 10.1016/j.molliq.2022.120819
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DFT study of the effect of impurity defects on the inner-layer adsorption of hydrated Al(OH)2+ on the kaolinite (0 0 1) surface

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Cited by 6 publications
(4 citation statements)
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“…The electronegativity of O in CO is greater, and the negatively charged wall of kaolinite is more likely to attract C atoms, while repelling O atoms with high electronegativity. 40–42…”
Section: Resultsmentioning
confidence: 99%
See 1 more Smart Citation
“…The electronegativity of O in CO is greater, and the negatively charged wall of kaolinite is more likely to attract C atoms, while repelling O atoms with high electronegativity. 40–42…”
Section: Resultsmentioning
confidence: 99%
“…The electronegativity of O in CO is greater, and the negatively charged wall of kaolinite is more likely to attract C atoms, while repelling O atoms with high electronegativity. [40][41][42] Fig. 10 shows the adsorption sites of a portion of the carboncontaining structure layer.…”
Section: Co Molecular Adsorption Distributionmentioning
confidence: 99%
“…Therefore, when the adsorbent is monodentate adsorbed occurs, it is easier to adsorb at the O u site. Compared with the monodentate adsorption of hydrated Al 3+ and hydrated Al(OH) 2+ on the kaolinite surface, the adsorbent is more likely to be adsorbed on the upright hydroxyl O atom [23,44]. From the perspective of structure, it may be that the H atom on the upright hydroxyl group is more likely to be lost, leading to the stronger activity of the O atom and easier coordination bond with the adsorbent.…”
Section: Bidentate Adsorption Structurementioning
confidence: 99%
“…20 Based on the characteristics of clay materials (such as surface hydrophilicity, 21 the ease of argillization, 22 surface negative electricity, 23 and the ability of forming impurity defects [lattice defects include point defects, line defects, and surface defects, among which impurity defects are one kind of point defects.] 24 ), scholars pay more and more attention to the interface effect of clay minerals and have conducted a lot of related research by MD method. 25 However, the systematic review of the interface effect of clay minerals based on MD methods is relatively deficient at present.…”
Section: Introductionmentioning
confidence: 99%