Home Physical Sciences Influence of Fe(II), Fe(III), and Al(III) isomorphic substitutions on acid-base properties of edge surfaces of cis-vacant montmorillonite: Insights from first-principles molecular dynamics simulations and surface complexation modeling
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Influence of Fe(II), Fe(III), and Al(III) isomorphic substitutions on acid-base properties of edge surfaces of cis-vacant montmorillonite: Insights from first-principles molecular dynamics simulations and surface complexation modeling

  • Pengyuan Gao , Xiandong Liu ORCID logo , Zhijun Guo and Christophe Tournassat ORCID logo EMAIL logo
Published/Copyright: July 9, 2024
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American Mineralogist
From the journal American Mineralogist Volume 109 Issue 7

Abstract

Knowing the influence of isomorphic substitutions on the acid-base properties of smectite edge surfaces is an important aspect of the detailed understanding of clay minerals’ interfacial properties with implications in the modeling of adsorption processes. We investigated the intrinsic acidity constants of Fe(II)/Fe(III) and Al(III) substituted edge surface sites of montmorillonite with a cis-vacant structure, which includes four crystallographic orientations perpendicular to [010], [010], [110], and [110], using the first-principles molecular dynamics (FPMD) based vertical energy gap method. Fe(II) and Fe(III) substitutions resulted, respectively, in a significant increase and decrease in pKa values of amphoteric groups directly associated with Fe octahedra. In addition, Fe(II) substitution increased the pKa values of the neighboring silanol sites, while Fe(III) substitution had a weak influence on these sites. The Al-substituted tetrahedra had amphoteric sites with higher pKa values than the non-substituted Si tetrahedra, and they increased significantly the pKa values of the sites bridging the tetrahedral and octahedral sheets on surfaces perpendicular to [010] and [110]. The acid-base properties of substituted and non-substituted surface sites of cis-vacant montmorillonite were used to build a state-of-the-art surface complexation model, which successfully reproduced the best available experimental acid-base titration data. This model was further used to predict acid-base properties of dioctahedral smectites (montmorillonite, beidellite, and nontronite) according to their cis- or trans-vacant structures and their layer chemistry. According to these predictions, these smectites exhibit very similar overall pH buffering properties despite significant differences in structure and chemistry. A detailed analysis of the acid-base properties as a function of crystallographic directions demonstrated, however, that these differences should have a large influence on the adsorption of ionic species.

Keywords: First-principles molecular dynamics; surface complexation modeling; clay; cis-vacant; trans-vacant; montmorillonite; Fe(II)/Fe(III) isomorphic substitution; Al(III) isomorphic substitution; pKa

Funding statement: P.G. was supported by the China Scholarship Council (grant no. 202006180105). P.G. acknowledges the Supercomputing Center of Lanzhou University and the CaSciMoDoT—Leto Supercomputing facilities of Region Centre Val de Loire, France. P.G. and Z.G. acknowledge funding from the National Natural Science Foundation of China (grant no. 12175094). C.T. acknowledges funding from the EC Horizon 2020 project EURAD under grant agreement 847593 (WP FUTURE). C.T.’s research at LBNL was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, through its Geoscience program at LBNL under Contract DE-AC02-05CH11231. C.T. acknowledges a grant overseen by the French National Research Agency (ANR) as part of the “Investissements d’Avenir” program, LabEx VOLTAIRE, 10-LABX-0100 at ISTO. X.L. was supported by the National Natural Science Foundation of China (nos. 42125202 and 41872041) and is grateful to the High-Performance Computing Center (HPCC) of Nanjing University for doing numerical calculations in this paper on its blade cluster system.

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Received: 2023-05-09
Accepted: 2023-08-24
Published Online: 2024-07-09
Published in Print: 2024-07-26

© 2024 by Mineralogical Society of America

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https://doi.org/10.2138/am-2023-9057
Keywords for this article
First-principles molecular dynamics; surface complexation modeling; clay; cis-vacant; trans-vacant; montmorillonite; Fe(II)/Fe(III) isomorphic substitution; Al(III) isomorphic substitution; pKa

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  2. Stability of magnesite in the presence of hydrous fluids up to 12 GPa: Insights into subduction zone processes and carbon cycling in the Earth’s mantle
  3. Influence of Fe(II), Fe(III), and Al(III) isomorphic substitutions on acid-base properties of edge surfaces of cis-vacant montmorillonite: Insights from first-principles molecular dynamics simulations and surface complexation modeling
  4. The kinetic effect induced by variable cooling rate on the crystal-chemistry of spinel in basaltic systems revealed by EPMA mapping
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  8. Zhengminghuaite, Cu6Fe3As4S12, a new sulfosalt mineral from the Zimudang Carlin-type gold deposit in southwestern Guizhou, China
  9. Magmatic degassing and fluid metasomatism promote compositional variation from I-type to peralkaline A-type granite in the late Cretaceous Fuzhou felsic complex, SE China
  10. The new mineral cuprozheshengite, Pb4CuZn2(AsO4)2(PO4)2(OH)2, from Yunnan, China, with site-selective As-P substitution
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