Abstract
With the intention of separating benzene (C6H6) from indoor polluted air and collecting it in a cleaner way, it is promising of getting C6H6 adsorbed on activated carbon materials with outstanding physicochemical properties. In this study, how C6H6 is adsorbed over single-wall carbon materials and relevant adsorption processes are enhanced is thoroughly investigated via density functional theory (DFT). Especially, distinction between partial and whole effects of adsorbents on C6H6 adsorption, features of electron distribution across section of adsorption forms, and regulation mechanism of nonsteady-state adsorption for C6H6 are key points. According to calculation results, C6H6 molecules could be captured by pure single-wall carbon nanotube (CNT) through repulsive forces (quantified as 103.42 kJ/mol) from all quarters, which makes it stay in nonsteady-state adsorption forms and easily run into free state. Therefore, when external temperature increases from 0 to 300 K, molecular movement will be intense enough to help C6H6 break into another random positions instead of statistically remaining immobile. As for this problem, single-wall CNTs are modified through making defects and replacing some C atoms with N atoms, respectively. In this way, surficial electron distribution of modified adsorbents is regulated to tremendously cut down repulsive forces (quantified as 50.30 kJ/mol) and reverse nonsteady-state adsorption into near-equilibrium quasi-steady-state adsorption (single-side attraction near 100 kJ/mol). Therefore, this research would provide useful information for exploiting single-wall carbon materials as effective adsorbents of C6H6 in order to quickly achieve indoor air purification.
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Acknowledgements
The open-source package “c2x” and software “V_Sim” are thanked for their utilization in partial visualization of this study.
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This study is financially supported by China Postdoctoral Science Foundation via project No. 2023M730409.
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Chi Feng: conceptualization; validation; formal analysis; investigation; resources; writing—review and editing; supervision
Yuqun Zhuo: resources; writing—review and editing; supervision
Pengbo Hu: conceptualization; methodology; validation; formal analysis; investigation; resources; data curation; writing—original draft; writing—review and editing; visualization; project administration; funding acquisition
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Feng, C., Zhuo, Y. & Hu, P. Research on nonsteady-state adsorption and regulation towards stabler adsorption for benzene over single-wall carbon materials. Environ Sci Pollut Res 30, 110431–110460 (2023). https://doi.org/10.1007/s11356-023-30047-0
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DOI: https://doi.org/10.1007/s11356-023-30047-0