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ACS Appl Mater Interfaces. 2017 Sep 20;9(37):31683-31690. doi: 10.1021/acsami.7b04508. Epub 2017 Sep 7.

Enhanced Selectivity for CO2 Adsorption on Mesoporous Silica with Alkali Metal Halide Due to Electrostatic Field: A Molecular Simulation Approach.

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Samsung Advanced Institute of Technology, Samsung Electronics Co., Ltd. , 130 Samsung-ro, Yeongtong-gu, Suwon-si, Gyeonggi-do 443-803, Republic of Korea.
Department of Civil and Environmental Engineering, Pusan National University , 2, Busandaehak-ro 63beon-gil, Geumjeong-gu, Busan 46241, Republic of Korea.
School of Materials Science and Engineering, Georgia Institute of Technology , Atlanta, Georgia 30332-0245, United States.
Department of Environmental Engineering and Energy, Myongji University , 116 Myongji-ro, Cheoin-gu, Yongin-si, Gyeonggi-do 449-728, Republic of Korea.
Department of Energy Systems Research and Department of Chemical Engineering, Ajou University , 206, Worldcup-ro, Yeongtong-gu, Suwon 443-749, Republic of Korea.


Since adsorption performances are dominantly determined by adsorbate-adsorbent interactions, accurate theoretical prediction of the thermodynamic characteristics of gas adsorption is critical for designing new sorbent materials as well as understanding the adsorption mechanisms. Here, through our molecular modeling approach using a newly developed quantum-mechanics-based force field, it is demonstrated that the CO2 adsorption selectivity of SBA-15 can be enhanced by incorporating crystalline potassium chloride particles. It is noted that the induced intensive electrostatic fields around potassium chloride clusters create gas-trapping sites with high selectivity for CO2 adsorption. The newly developed force field can provide a reliable theoretical tool for accurately evaluating the gas adsorption on given adsorbents, which can be utilized to identify good gas adsorbents.


CO2 adsorption; density functional theory; gas trap; mesoporous silica; molecular dynamics


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