Next Article in Journal
Study of the Effect of Sodium Sulfide as a Selective Depressor in the Separation of Chalcopyrite and Molybdenite
Next Article in Special Issue
Na-Montmorillonite Edge Structure and Surface Complexes: An Atomistic Perspective
Previous Article in Journal
Uraninite, Coffinite and Brannerite from Shear-Zone Hosted Uranium Deposits of the Bohemian Massif (Central European Variscan Belt)
Article Menu
Issue 4 (April) cover image

Export Article

Open AccessArticle
Minerals 2017, 7(4), 53; https://doi.org/10.3390/min7040053

Interlayer Structures and Dynamics of Arsenate and Arsenite Intercalated Layered Double Hydroxides: A First Principles Study

State Key Lab for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, Nanjing 210046, China
*
Author to whom correspondence should be addressed.
Academic Editor: Kideok D. Kwon
Received: 26 January 2017 / Revised: 13 March 2017 / Accepted: 23 March 2017 / Published: 30 March 2017
(This article belongs to the Special Issue Computational Geochemistry)
Full-Text   |   PDF [6646 KB, uploaded 30 March 2017]   |  

Abstract

In this study, by using first principles simulation techniques, we explored the basal spacings, interlayer structures, and dynamics of arsenite and arsenate intercalated Layered double hydroxides (LDHs). Our results confirm that the basal spacings of NO3-LDHs increase with layer charge densities. It is found that Arsenic (As) species can enter the gallery spaces of LDHs with a Mg/Al ratio of 2:1 but they cannot enter those with lower charge densities. Interlayer species show layering distributions. All anions form a single layer distribution while water molecules form a single layer distribution at low layer charge density and a double layer distribution at high layer charge densities. H2AsO4 has two orientations in the interlayer regions (i.e., one with its three folds axis normal to the layer sheets and another with its two folds axis normal to the layer sheets), and only the latter is observed for HAsO42−. H2AsO3 orientates in a tilt-lying way. The mobility of water and NO3 increases with the layer charge densities while As species have very low mobility. Our simulations provide microscopic information of As intercalated LDHs, which can be used for further understanding of the structures of oxy-anion intercalated LDHs. View Full-Text
Keywords: arsenic; layered double hydroxides; first principles; adsorption; interlayer structure; mobility arsenic; layered double hydroxides; first principles; adsorption; interlayer structure; mobility
Figures

Figure 1

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).
SciFeed

Share & Cite This Article

MDPI and ACS Style

Zhang, Y.; Liu, X.; Zhang, C.; He, M.; Lu, X. Interlayer Structures and Dynamics of Arsenate and Arsenite Intercalated Layered Double Hydroxides: A First Principles Study. Minerals 2017, 7, 53.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Minerals EISSN 2075-163X Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top