Structural and electronic characteristic dataset of the water on basal surface the cis- and trans-vacant variety of a montmorillonite

Anton Kasprzhitskii; Alexander Kruglikov; Yakov Ermolov; Georgy Lazorenko

doi:10.1016/j.dib.2023.109668

Structural and electronic characteristic dataset of the water on basal surface the cis- and trans-vacant variety of a montmorillonite

Data Brief. 2023 Oct 11:51:109668. doi: 10.1016/j.dib.2023.109668. eCollection 2023 Dec.

Authors

Anton Kasprzhitskii^{1

2}, Alexander Kruglikov^{1

2}, Yakov Ermolov^{1

2}, Georgy Lazorenko^{1

2

3}

Affiliations

¹ Rostov State Transport University, Narodnogo Opolcheniya Sq., Rostov-on-Don, Russia.
² Platov South-Russian State Polytechnic University, Prosveshcheniya Street, 132, Rostov Region, Novocherkassk, 346428, Russia.
³ Novosibirsk State University, Pirogov Street, 2, Novosibirsk, 630090, Russia.

Abstract

The data given in the paper were obtained using CASTEP based on the density functional theory (DFT) applying a basis set of plane waves and PBE exchange-correlation functional. Van der Waals interactions were considered by the Grimme-D2 semi-empirical correction. The data include the optimized geometry and electronic properties of the equilibrium state of the non-hydrated cis- and trans-vacant variety of a Na-montmorillonite (MMT) and its state after the adsorption of water molecules. The data on hydration shells formed by the Na⁺ cation on the basal surface of MMT are also presented. The data are presented on the behavior of crystalline hydroxyl groups and water molecules during their adsorption. Data files of the optimized crystal structures and electronic properties can be read by the public text editors.

Keywords: Bound water; Cis-vacant site; DFT; MMT; Montmorillonite; OH-groups; Octahedral substitution; Trans-vacant site.