| Metal-organic frameworks(MOFs)are a newly developed class of porous material.Compared with traditional porous materials,MOFs have outstanding advantages such as high specific surface area,large porosity,adjustable aperture,etc.It can be used as an excellent adsorbent for industrial pollution control fields.Basolite A520(abbreviated as A520)is a new type of aluminum-based metal-organic framework material.Compared with the traditional MOFs,A520 has the advantages of no requirement of organic solvents in synthesis process,good water stability,high adsorption performance,and industrial scale production.A520's unique strengths and its excellent properties have given it a very high potential for practical application.Therefore,it has gradually become a research hotspot in academic area.Gasoline adsorption experiments for Basolite A520 are thoroughly studied.However,there are gaps in the adsorption performance and microscopic mechanism of A520 gas adsorption using computational chemistry method.Based on this,in this paper,inorganic gases represented by carbon dioxide,nitrogen and water vapor,and chlorine volatile organic pollutants represented by dichloromethane and dichloromethane are chosen to be adsorbent research objects.Several adsorption model for these gases on Basolite A520 were constructed and studied by DFT method.Adsorption configuration and adsorption energy of these gases in different adsorption sites in A520 were acquired,and the interactions between these gases and the A520 framework were analyzed.These theoretical data not only help us to understand the microcosmic effects,but also expands the application of quantum chemistry tools in guiding the selection and synthesis of high quality gas sorbents. |
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