TY - JOUR

T1 - Anisotropy in Carbon Dioxide Adsorption on Forsterite

AU - Ermolov, Yakov

AU - Vasilchenko, Andrey

AU - Lazorenko, Georgy

N1 - Сведения о финансировании Ministry of Education and Science of the Russian Federation FSUS-2024-0027

PY - 2024/11/25

Y1 - 2024/11/25

N2 - In this study, density functional theory (DFT) method were used to investigate the adsorption behavior and binding mechanism of CO2 molecules on six crystallographic surfaces of forsterite (Mg2SiO4). The influence of surface crystallographic orientation on CO2 adsorption efficiency was examined at the atomic level. Results showed stable binding of CO2 on all surfaces. The interaction strength decreases in the order: (001) > (101) > (120) > (111) > (010) > (110), with the (001) surface exhibiting the highest binding capacity due to accessible magnesium cations interacting with CO2. Detailed electronic property analysis revealed significant charge transfer between CO2 oxygen atoms and surface magnesium atoms, driven by hybridization of oxygen 2p and magnesium 2s orbitals, leading to the formation of ionic and covalent bonds. These interactions stabilize the adsorbed CO2 and are accompanied by changes in the electronic structure, such as energy level shifts and modifications in the partial density of states (PDOS). The computational analysis provides a theoretical foundation for understanding CO2 binding mechanisms by forsterite. The findings highlight the importance of crystallographic orientation and electronic properties of the mineral surface in adsorption efficiency, contributing to a deeper understanding of CO2 interactions with mineral surfaces.

AB - In this study, density functional theory (DFT) method were used to investigate the adsorption behavior and binding mechanism of CO2 molecules on six crystallographic surfaces of forsterite (Mg2SiO4). The influence of surface crystallographic orientation on CO2 adsorption efficiency was examined at the atomic level. Results showed stable binding of CO2 on all surfaces. The interaction strength decreases in the order: (001) > (101) > (120) > (111) > (010) > (110), with the (001) surface exhibiting the highest binding capacity due to accessible magnesium cations interacting with CO2. Detailed electronic property analysis revealed significant charge transfer between CO2 oxygen atoms and surface magnesium atoms, driven by hybridization of oxygen 2p and magnesium 2s orbitals, leading to the formation of ionic and covalent bonds. These interactions stabilize the adsorbed CO2 and are accompanied by changes in the electronic structure, such as energy level shifts and modifications in the partial density of states (PDOS). The computational analysis provides a theoretical foundation for understanding CO2 binding mechanisms by forsterite. The findings highlight the importance of crystallographic orientation and electronic properties of the mineral surface in adsorption efficiency, contributing to a deeper understanding of CO2 interactions with mineral surfaces.

KW - Carbon Dioxide/chemistry

KW - Adsorption

KW - Anisotropy

KW - Models, Molecular

KW - Magnesium Silicates/chemistry

KW - Density Functional Theory

KW - Surface Properties

KW - Silicon Compounds

KW - binding mechanism

KW - CO2

KW - density functional theory

KW - forsterite

KW - Mg2SiO4

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85212678851&origin=inward&txGid=b6ec26be71d899ac21b69e1613b6dc9b

U2 - 10.3390/ijms252312639

DO - 10.3390/ijms252312639

M3 - Article

C2 - 39684349

VL - 25

JO - International Journal of Molecular Sciences

JF - International Journal of Molecular Sciences

SN - 1661-6596

IS - 23

M1 - 12639

ER -