TY - JOUR

T1 - Dataset for carbon dioxide adsorption on lizardite

AU - Kasprzhitskii, Anton

AU - Lazorenko, Georgy

N1 - This work was supported by the Ministry of Science and Higher Education of the Russian Federation (grant No. FSUS-2024-0027).

PY - 2024/10/1

Y1 - 2024/10/1

N2 - This paper presents data on the adsorption of CO2 on the (001) and (00 1‾) surface lizardite. The data were obtained from calculations using the density functional theory (DFT) method implemented in the CASTEP software package. The calculations were performed using the plane wave basis set and the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional. A semi-empirical Grimme D2 correction was used to correctly account for dispersion interactions, which play an important role in physical adsorption processes. The data include optimized geometry and electronic properties of equilibrium states of adsorbed CO2 on (001) and (00 1‾) lizardite surfaces. They contain the most energetically favorable adsorption sites and estimates of the interaction strength between the adsorbate and adsorbent. The analysis of the electronic structure includes calculations of charge distribution, density of states (DOS), and visualizations of electron density difference isosurfaces. These data provide detailed insights into the redistribution of electron density during adsorption and the nature of the bonds formed. All data, including optimized crystal structures, electronic properties, and calculation results, are available in formats that can be read by commonly available text editors and specialized atomic structure visualization and analysis software. The presented dataset can serve as a foundation for further studies on the interactions of various molecules with the lizardite surface.

AB - This paper presents data on the adsorption of CO2 on the (001) and (00 1‾) surface lizardite. The data were obtained from calculations using the density functional theory (DFT) method implemented in the CASTEP software package. The calculations were performed using the plane wave basis set and the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional. A semi-empirical Grimme D2 correction was used to correctly account for dispersion interactions, which play an important role in physical adsorption processes. The data include optimized geometry and electronic properties of equilibrium states of adsorbed CO2 on (001) and (00 1‾) lizardite surfaces. They contain the most energetically favorable adsorption sites and estimates of the interaction strength between the adsorbate and adsorbent. The analysis of the electronic structure includes calculations of charge distribution, density of states (DOS), and visualizations of electron density difference isosurfaces. These data provide detailed insights into the redistribution of electron density during adsorption and the nature of the bonds formed. All data, including optimized crystal structures, electronic properties, and calculation results, are available in formats that can be read by commonly available text editors and specialized atomic structure visualization and analysis software. The presented dataset can serve as a foundation for further studies on the interactions of various molecules with the lizardite surface.

KW - Basal surface

KW - CO2

KW - DFT

KW - Lizardite

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85208471668&origin=inward&txGid=e4252bb839a123bf991b49700df7d7d6

UR - https://www.mendeley.com/catalogue/59664649-da2f-3403-a1cf-1f9d33a12709/

U2 - 10.1016/j.rsurfi.2024.100331

DO - 10.1016/j.rsurfi.2024.100331

M3 - Article

VL - 17

JO - Results in Surfaces and Interfaces

JF - Results in Surfaces and Interfaces

SN - 2666-8459

M1 - 100331

ER -