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Open AccessArticle

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
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Academic Editor: Kideok D. Kwon
Minerals 2017, 7(4), 53; https://doi.org/10.3390/min7040053
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)
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
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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. https://doi.org/10.3390/min7040053

AMA 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(4):53. https://doi.org/10.3390/min7040053

Chicago/Turabian Style

Zhang, Yingchun; Liu, Xiandong; Zhang, Chi; He, Mengjia; Lu, Xiancai. 2017. "Interlayer Structures and Dynamics of Arsenate and Arsenite Intercalated Layered Double Hydroxides: A First Principles Study" Minerals 7, no. 4: 53. https://doi.org/10.3390/min7040053

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