Insights into the influence mechanism of different interlayer cations on the hydration activity of montmorillonite surface: A DFT calculation

A spin promotion effect in catalytic ammonia synthesis

(2022) Ang Cao et al.   Nature Communications

DFT Simulation of the Water Molecule Interaction with the (00l) Surface of Montmorillonite

(2021) Gianfranco Ulian et al.   Minerals

Computational exploration of the anion exchange on the basal surface of layered double hydroxides by molecular dynamics

(2020) Sergio R. Tavares et al.   APPLIED SURFACE SCIENCE

Effect of Cations (Na+, K+, and Ca2+) on Methane Hydrate Formation on the External Surface of Montmorillonite: Insights from Molecular Dynamics Simulation

(2020) Yun Li et al.   ACS Earth and Space Chemistry

Revealing Expansion Mechanism of Cement-Stabilized Expansive Soil with Different Interlayer Cations through Molecular Dynamics Simulations

(2020) Jiapei Du et al.   Journal of Physical Chemistry C

The role of pH in red-stratum mudstone disintegration in the Three Gorges reservoir area, China, and the associated micromechanisms

(2020) Xuexue Su et al.   ENGINEERING GEOLOGY

Exploration of adsorption mechanism of 2-phosphonobutane-1,2,4-tricarboxylic acid onto kaolinite and montmorillonite via batch experiment and theoretical studies

(2020) Sidi Zhu et al.   JOURNAL OF HAZARDOUS MATERIALS

Layer Charge Effects on Adsorption and Diffusion of Water and Ions in Interlayers and on External Surfaces of Montmorillonite

(2019) Yafan Yang et al.   ACS Earth and Space Chemistry

DFT and 2D-CA methods unravelling the mechanism of interfacial interaction between amino acids and Ca-montmorillonite

(2019) Hai-long Li et al.   APPLIED CLAY SCIENCE

Investigation of the initial stages of the montmorillonite acid-activation process using DFT calculations

(2018) Carla G. Fonseca et al.   APPLIED CLAY SCIENCE

Driving force for the swelling of montmorillonite as affected by surface charge and exchangeable cations: A molecular dynamic study

(2018) Jianfei Peng et al.   Results in Physics

Na+ as a probe to structural investigation of dehydrated smectites using NMR spectra calculated by DFT

(2016) Carla G. Fonseca et al.   APPLIED CLAY SCIENCE

A periodic DFT study of adsorption of water on sodium-montmorillonite (001) basal and (010) edge surface

(2016) Chenliang Peng et al.   APPLIED SURFACE SCIENCE

Effect of layer charge on the crystalline swelling of Na+, K+ and Ca2+ montmorillonites: DFT and molecular dynamics studies

(2016) Anniina Seppälä et al.   CLAY MINERALS

The adsorption of CaOH+on (001) basal and (010) edge surface of Na-montmorillonite: a DFT study

(2016) Chenliang Peng et al.   SURFACE AND INTERFACE ANALYSIS

A density functional theory study of the hydration of calcium ions confined in the interlayer space of montmorillonites

(2014) Zhaoyang Lou et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Assessment of ten DFT methods in predicting structures of sheet silicates: Importance of dispersion corrections

(2012) Daniel Tunega et al.   JOURNAL OF CHEMICAL PHYSICS

First principles calculation on the adsorption of water on lithium–montmorillonite (Li–MMT)

(2012) Triati Dewi Kencana Wungu et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Density Functional Theory Study of Pyrophyllite and M-Montmorillonites (M = Li, Na, K, Mg, and Ca): Role of Dispersion Interactions

(2011) Vamsee K. Voora et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density Functional Theory (DFT) Study of the Hydration Steps of Na+/Mg2+/Ca2+/Sr2+/Ba2+-Exchanged Montmorillonites

(2010) Abid Berghout et al.   CLAYS AND CLAY MINERALS