TY - JOUR

T1 - Effect of surface cations on the CO2 capture performance of montmorillonite

AU - Kasprzhitskii, Anton

AU - Lazorenko, Georgy

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

PY - 2025/3/1

Y1 - 2025/3/1

N2 - This study investigated the adsorption of CO2 on three cation-exchanged montmorillonites (Li-Mt, Na-Mt, K-Mt) using density functional theory (DFT). CO2 adsorption primarily occurred through electrostatic attraction with the surface cation, decreasing in strength: Li-Mt > Na-Mt > K-Mt. Li-Mt showed the strongest adsorption capacity. Significant charge transfer occurred between the CO2 molecule and the montmorillonite surface, facilitated by orbital hybridization between CO2 and surface cations. These interactions formed ionic bonds, stabilizing the adsorbed CO2. The addition of a water molecule affected the adsorption configurations, bond lengths, and the occupancy of CO2 on cation-substituted montmorillonite. This computational analysis provided insights into CO2 capture mechanisms by montmorillonite, highlighting the influence of different surface cations on adsorption efficiency. These findings could inform the design of more effective clay-based materials for carbon capture applications.

AB - This study investigated the adsorption of CO2 on three cation-exchanged montmorillonites (Li-Mt, Na-Mt, K-Mt) using density functional theory (DFT). CO2 adsorption primarily occurred through electrostatic attraction with the surface cation, decreasing in strength: Li-Mt > Na-Mt > K-Mt. Li-Mt showed the strongest adsorption capacity. Significant charge transfer occurred between the CO2 molecule and the montmorillonite surface, facilitated by orbital hybridization between CO2 and surface cations. These interactions formed ionic bonds, stabilizing the adsorbed CO2. The addition of a water molecule affected the adsorption configurations, bond lengths, and the occupancy of CO2 on cation-substituted montmorillonite. This computational analysis provided insights into CO2 capture mechanisms by montmorillonite, highlighting the influence of different surface cations on adsorption efficiency. These findings could inform the design of more effective clay-based materials for carbon capture applications.

KW - Alkali metal cation

KW - CO2

KW - Carbon capture

KW - Density functional theory

KW - Montmorillonite

UR - https://www.mendeley.com/catalogue/fd67c11c-22ee-37ad-9321-54aff96c7c8d/

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85211500957&origin=inward&txGid=a85cd910a4cf8c0555661b5b6881390b

U2 - 10.1016/j.ssc.2024.115785

DO - 10.1016/j.ssc.2024.115785

M3 - Article

VL - 397

JO - Solid State Communications

JF - Solid State Communications

SN - 0038-1098

M1 - 115785

ER -