Anisotropy in Carbon Dioxide Adsorption on Forsterite
Yakov Ermolov1,2, Andrey Vasilchenko1,2,3, Georgy Lazorenko1,2
1Climate Center, Novosibirsk State University, Pirogov Street, 2, Novosibirsk 630090, Russia.
International Journal of Molecular Sciences
|December 17, 2024
Summary
Density functional theory (DFT) investigated carbon dioxide (CO2) adsorption on forsterite surfaces. The (001) surface showed the strongest binding due to magnesium cation interactions, crucial for CO2 capture.
Area of Science:
- Materials Science
- Computational Chemistry
- Geochemistry
Background:
- Carbon dioxide (CO2) emissions drive climate change, necessitating effective capture and storage strategies.
- Minerals like forsterite (Mg2SiO4) are potential sorbents for CO2, but their adsorption mechanisms require detailed understanding.
- Surface properties, including crystallographic orientation, significantly influence mineral-gas interactions.
Purpose of the Study:
- To investigate the adsorption behavior and binding mechanisms of CO2 on various forsterite crystallographic surfaces using computational methods.
- To elucidate the role of surface crystallographic orientation in determining CO2 adsorption efficiency.
- To analyze the electronic properties and bonding interactions governing CO2 adsorption on forsterite.
Main Methods:
- Density Functional Theory (DFT) calculations were employed to model CO2 adsorption.
- Six distinct crystallographic surfaces of forsterite (Mg2SiO4) were analyzed.
- Electronic structure analysis, including charge transfer and orbital hybridization, was performed.
Main Results:
- CO2 exhibited stable binding across all investigated forsterite surfaces.
- The (001) surface demonstrated the highest CO2 adsorption strength, attributed to accessible magnesium cations.
- Interaction strength followed the order: (001) > (101) > (120) > (111) > (010) > (110).
- Significant charge transfer occurred between CO2 oxygen atoms and surface magnesium atoms, forming ionic and covalent bonds.
- Adsorption induced changes in electronic structure, including energy level shifts and modified partial density of states (PDOS).
Conclusions:
- Forsterite effectively binds CO2, with adsorption efficiency highly dependent on crystallographic orientation.
- The interaction mechanism involves charge transfer and orbital hybridization between CO2 and surface magnesium cations.
- These findings provide a theoretical basis for designing mineral-based CO2 capture technologies and understanding geological CO2 sequestration.
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