Recent advances in understanding the structure and reactivity of clays using electronic structure calculations

P Boulet, HC Greenwell, S Stackhouse… - Journal of Molecular …, 2006 - Elsevier
Clays are layer-type aluminosilicate minerals. Being similar in chemistry to zeolites, they are
often used as solid acid catalysts and sorbents, but have found a range of other applications …

The adsorption mechanism of heavy metals from coal combustion by modified kaolin: Experimental and theoretical studies

Z Zhong, J Li, Y Ma, Y Yang - Journal of Hazardous Materials, 2021 - Elsevier
Experimental and theoretical studies are combined to analyze the adsorption properties of
modified kaolin for heavy metal (Pb, Cd, Zn and Cr) from coal combustion. The results …

Structure and mineralogy of layer silicates: recent perspectives and new trends

MF Brigatti, D Malferrari, A Laurora, C Elmi - 2011 - pubs.geoscienceworld.org
Because of their many novel and advanced applications, there is increasing interest in layer
silicates from the scientific and technical communities. Appropriate application of these …

Assessment of ten DFT methods in predicting structures of sheet silicates: Importance of dispersion corrections

D Tunega, T Bučko, A Zaoui - The Journal of chemical physics, 2012 - pubs.aip.org
The performance of ten density functional theory (DFT) methods in a prediction of the
structure of four clay minerals, in which non-bonding interactions dominate in the layer …

Reducing the entrainment of clay minerals in flotation using tap and saline water

D Liu, Y Peng - Powder Technology, 2014 - Elsevier
High gangue entrainment is a major problem in fine particle flotation. In this study, the
entrainment of kaolinite Q38 in flotation was examined in tap and saline water. High …

Effect of surface structure of kaolinite on aggregation, settling rate, and bed density

J Du, G Morris, RA Pushkarova, R St. C. Smart - Langmuir, 2010 - ACS Publications
The flocculation and solid/liquid separation of four well-characterized kaolinites (2 well, 2
poorly crystallized) have been studied for comparison of surface structure (SEM), aggregate …

What is the structure of kaolinite? Reconciling theory and experiment

CE White, JL Provis, DP Riley, GJ Kearley… - The Journal of …, 2009 - ACS Publications
Density functional modeling of the crystalline layered aluminosilicate mineral kaolinite is
conducted, first to reconcile discrepancies in the literature regarding the exact geometry of …

A cryo-SEM study of aggregate and floc structure changes during clay settling and raking processes

J Du, RA Pushkarova, RSC Smart - International Journal of Mineral …, 2009 - Elsevier
The destabilization of kaolinite suspension by anionic flocculant addition occurs in three
zones; free settling, hindered settling and compression which usually includes a final bed …

Optical gap and native point defects in kaolinite studied by the GGA-PBE, HSE functional, and GW approaches

J Nisar, C Århammar, E Jämstorp, R Ahuja - Physical Review B—Condensed …, 2011 - APS
The electronic structure of kaolinite with and without intrinsic defects has been studied by the
Perdew-Burke-Ernzerhof (PBE) and Heyd-Scuseria-Ernzerhof (HSE) functionals and by the …

Adsorption of formamide on kaolinite surfaces: a combined infrared experimental and theoretical study

MM Dawley, AM Scott, FC Hill… - The Journal of …, 2012 - ACS Publications
The interaction of formamide with kaolinite has been studied using transmission Fourier
transform-infrared spectroscopy (FT-IR) and temperature programmed desorption (TPD) …