Ab initio study of sorption on pyrophyllite: structure and acidity of the edge sites

The Journal of Physical Chemistry. B
Sergey V Churakov

Abstract

Pyrophyllite, Al2[Si4O10](OH)2, is the simplest structural prototype for 2:1 dioctahedral phyllosilicates. Since it does not possess permanent structural charge as other clay minerals do, it is used to investigate sorption properties of the clay surfaces not related to the permanent structural charge. The bulk structure and surface geometries of pyrophyllite have been modeled using an orthorhombic constrained supercell. The results of the calculations are in excellent agreement with available experimental data and earlier ab initio simulations. It is shown that the symmetry-constrained model is able to accurately reproduce the basic structural characteristic of pyrophyllite. The electrostatic potential near the (001) surface was used to analyze a possible scenario for the water sorption on the basal plane of pyrophyllite. The calculations predict a slightly hydrophobic behavior of the basal plane. The hydronium ion was found to form a strongly bonded conformation in the siloxane cavity. The relative stability and composition of lateral facets of pyrophyllite have been studied using the supercell approach. The crystals of pyrophyllite are predicted to have a prismatic habit dominated by (110) and (-110) edge facets and basal pla...Continue Reading

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Citations

Apr 28, 2012·Environmental Science & Technology·Sergey V Churakov, Rainer Dähn
Mar 10, 2012·Physical Chemistry Chemical Physics : PCCP·Alena KremlevaNotker Rösch
Dec 3, 2008·The Journal of Chemical Physics·Fátima González SánchezLarryn W Diamond
Apr 10, 2009·The Journal of Chemical Physics·Jeffery A GreathouseRandall T Cygan
Mar 14, 2009·Journal of Colloid and Interface Science·Marisa RozalénF Javier Huertas
May 8, 2007·Journal of Colloid and Interface Science·Ian C BourgAlain C M Bourg
May 6, 2015·Physical Chemistry Chemical Physics : PCCP·Alena KremlevaNotker Rösch
Dec 23, 2006·Physical Chemistry Chemical Physics : PCCP·Daniel Bougeard, Konstantin S Smirnov
Jan 6, 2015·Journal of Colloid and Interface Science·Lei Lei AungSabine Petit
Jan 11, 2013·Langmuir : the ACS Journal of Surfaces and Colloids·Jacob B SwadlingPeter V Coveney
Apr 6, 2018·Chemical Communications : Chem Comm·Xinwen OuJingyuan Li
Mar 14, 2019·Physical Chemistry Chemical Physics : PCCP·Narasimhan LoganathanA Ozgur Yazaydin
Oct 21, 2018·Journal of Environmental Radioactivity·Masahiko OkumuraMasahiko Machida
Dec 9, 2016·Journal of Colloid and Interface Science·Laura N LammersMasahiko Machida
Oct 5, 2020·Advances in Colloid and Interface Science·Bin PanStefan Iglauer
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Jun 10, 2010·Langmuir : the ACS Journal of Surfaces and Colloids·Maxime DelhormeFabien Thomas
Jul 14, 2009·The Journal of Physical Chemistry. a·Claudia Briones-Jurado, Esther Agacino-Valdés
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Dec 21, 2016·Environmental Science & Technology·Christophe TournassatIan C Bourg
May 24, 2019·Environmental Science & Technology·Annamária KériSergey V Churakov
Aug 10, 2017·Environmental Science & Technology·Annamária KériSergey V Churakov
Apr 29, 2020·Environmental Science & Technology·Annamária KériSergey V Churakov
Aug 24, 2021·Journal of Colloid and Interface Science·Mohammad ShoaibErin R Bobicki
Apr 7, 2007·The Journal of Physical Chemistry. a·Megan M AngeliniRyan Z Hinrichs
Nov 24, 2021·The Journal of Physical Chemistry. a·Roberto Flores-MorenoGururaj Kudur Jayaprakash

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