The urgent need for strategies to efficiently reduce the carbon dioxide emissions has prompted researches to find promising candidates for carbon dioxide capture. In this regard, porous materials (zeolites, metal-organic frameworks, mesoporous silica, etc.) have been paid a tremendous attention as promising candidates for carbon dioxide capture. In particular, porous silica has attracted due to its hydrothermal stability and high density of active sites. However, how the geometry and chemistry of the porous silica surface affect the adsorption of the carbon dioxide remains veiled. Herein, we have studied the carbon dioxide capture ability of the porous silica in a variety of environments using atomistic modeling approach. For this, we have optimized force field based on DFT calculations and performed grand-canonical Monte Carlo simulation to obtain adsorption isotherms. In this study, we focus on the effect of structural defect on the CO2 adsorption of amorphous SiO2 surface.

Molecular simulation study on carbon dioxide capture of amorphous silica

247th National Meeting (2014)

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