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Cadmium(II) complexes adsorbed on clay edge surfaces; insight from first principles molecular dynamics simulation

Zhang Chi, Liu Xiandong, Lu Xiancai, Evert Jan Meijer, Wang Kai, He Mengjia and Wang Rucheng
Cadmium(II) complexes adsorbed on clay edge surfaces; insight from first principles molecular dynamics simulation
Clays and Clay Minerals (August 2016) 64 (4): 335-345

Abstract

Aiming to identify the complexing mechanisms of heavy metal cations on edge surfaces of 2:1-type clay minerals, systemic first-principles molecular dynamics (FPMD) simulations were conducted and the microscopic structures and complex free energies were obtained. Taking Cd(II) as a model cation, the structures on both (010) and (110) edges of the complexes were derived for the three possible binding sites ( identical with SiO, identical with Al(OH) (sub 2) / identical with AlOH identical with AlSiO, and vacant sites). The stable complexes adsorbed on the three binding sites on both terminations had similar structures. The free energies of the complexes on (010) edges were calculated by using the constrained FPMD method. The free energies of complexes on the identical with SiO and identical with Al(OH) (sub 2) sites were similar and they were both significantly lower than the free energy of the complex on the octahedral vacant site. In association with the concept of high energy site (HES) and low energy site (LES) in the 2 Site Protolysis Non Electrostatic Surface Complexation and Cation Exchange (2SPNE SC/CE) sorption model, the vacant site was assigned to HES and the other two sites to LES, respectively.


ISSN: 0009-8604
EISSN: 1552-8367
Coden: CLCMAB
Serial Title: Clays and Clay Minerals
Serial Volume: 64
Serial Issue: 4
Title: Cadmium(II) complexes adsorbed on clay edge surfaces; insight from first principles molecular dynamics simulation
Affiliation: Nanjing University, School of Earth Sciences and Engineering, Nanjing, China
Pages: 335-345
Published: 201608
Text Language: English
Publisher: Clay Minerals Society, Chantilly, VA, United States
References: 75
Accession Number: 2016-106789
Categories: Geochemistry of rocks, soils, and sediments
Document Type: Serial
Bibliographic Level: Analytic
Illustration Description: illus. incl. 1 table
Secondary Affiliation: University of Amsterdam, NLD, Netherlands
Country of Publication: United States
Secondary Affiliation: GeoRef, Copyright 2017, American Geosciences Institute. Abstract, Copyright, Clay Minerals Society. Reference includes data from GeoScienceWorld, Alexandria, VA, United States
Update Code: 201651
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