CO2 adsorption on lizardite basal plane
Description
Lizardite, a hydrated magnesium silicate of the serpentine family with the chemical formula Mg3Si2O5(OH)4. The data presented include structures of the most frequently occurring stable surfaces of Lizardite: (001) and (00-1). Models of these surfaces can be used to study comparative adsorption activity and stability of lizardite particle edges. Additionally, the dataset contains models of the most stable configurations of adsorbed CO2 molecules on these surfaces. These models include: 1. CO2 adsorbed parallel to the (001) lizardite surface above a Mg atom 2. CO2 adsorbed perpendicular to the (001) lizardite surface above a hydroxyl group 3. CO2 adsorbed at an angle to the (00-1) lizardite surface between Si atoms These models allow for a detailed examination of the interaction mechanisms between CO2 and the lizardite surface, which is crucial for understanding mineral carbonation processes and the potential use of lizardite in carbon capture and storage technologies. The presented data can be used for comparative analysis of the adsorption capacity of different lizardite surfaces towards CO2, as well as for studying the influence of surface structure on the stability and orientation of adsorbed molecules.
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Steps to reproduce
1. Software setup Install CASTEP version 7.01 2. Model preparation Create the lizardite bulk structure using crystallographic data from [reference] Build a 2×2×1 supercell Cleave the (001) and (00-1) surfaces, adding a 25 Å vacuum layer Save the structures in .cell format for CASTEP 3. DFT calculations setup Use the PBE functional for exchange-correlation Set plane wave cutoff energy to 700 eV Use ultrasoft pseudopotentials Set up Grimme D2 dispersion correction Use a 2×2×1 Monkhorst-Pack k-point grid Set convergence criteria: Maximum force: 0.01 eV/Å Maximum displacement: 5×10^-4 Å Maximum stress: 0.02 GPa SCF convergence: 5×10^-7 eV/atom 4. Geometry optimization Optimize the clean lizardite surfaces Place CO2 molecule in different initial positions and orientations Perform full geometry optimization for each CO2-lizardite configuration
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Funding
The Ministry of Education and Science of the Russian Federation
FSUS-2024-0027