Enhanced Selectivity for CO 2 Adsorption on Mesoporous Silica with Alkali Metal Halide Due to Electrostatic Field: A Molecular Simulation Approach

• Published in: ACS applied materials & interfaces Vol. 9; no. 37; pp. 31683 - 31690
• Main Authors: Kwon, Soonchul, Kwon, Hyuk Jae, Choi, Ji Il, Kim, Ki Chul, Seo, Jeong Gil, Park, Jung Eun, You, Su Jin, Park, Eun Duck, Jang, Seung Soon, Lee, Hyun Chul
• Format: Journal Article
• Language: English
• Published: United States 20.09.2017
• Subjects: gas trap; mesoporous silica; molecular dynamics; CO2 adsorption; density functional theory
• ISSN: 1944-8244; 1944-8252
• DOI: 10.1021/acsami.7b04508

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 CO 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 CO 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.