Solid adsorbents that simultaneously have high selectivity and uptake capacity are highly promising as alternatives to conventional cryogenic distillation of propene/propane(C3H6/C3H8)separation.Coordinatively unsaturated metal sites(CUS)plays a vital role in selective adsorption of olefins over paraffins.Ultrathin poly(triazine imide)(PTI)nanosheets can reach rapid gas adsorption equilibrium,due to its large surface-to-volume ratio.In this work,combining the advantages of the CUS and the PTI nanosheets,Li CUSs were introduced into the PTI nanosheets for C3H6/C3H8 separation.Density functional theory(DFT)calculations demonstrated the thermodynamic feasibility of incorporating Li CUSs into the PTI nanosheets.These highly exposed Li CUSs were predicted to have a higher adsorption affinity toward C3H6 than C3H8.Using the DFT-derived force field parameters,we further performed grand canonical Monte Carlo(GCMC)simulations to investigate C3H6/C3H8 adsorption on the Li-PTI complexes slit pore model with different pore widths(H).We found that the Li-PTI complexes display considerable C3H6/C3H8 selectivity(4.2-7.9)under relevant conditions.Moreover,the Li-PTI complexes slit pore have large C3H6 working capacities(1.5-4.0 mmol g-1),superior to those calculated for the most of adsorbent materials that have been reported.The Li-PTI complexes with slit pore architecture show potential as C3H6/C3H8 separation materials.

Yong Wang;Xiaoxia Jia;Libo Li;Jiangfeng Yang;Jinping Li

College of Materials Science and Engineering,Taiyuan University of Technology,Taiyuan,030024,China;b Shanxi Key Laboratory of Gas Energy Efficient and Clean Utilization,Taiyuan University of Technology,Taiyuan,030024,China;Shanxi Key Laboratory of Gas Energy Efficient and Clean Utilization,Taiyuan University of Technology,Taiyuan,030024,China;College of Chemistry and Chemical Engineering,Taiyuan University of Technology,Taiyuan,030024,China

绿色能源与环境（英文）

[1]Yong Wang;Xiaoxia Jia;Libo Li;Jiangfeng Yang;Jinping Li-.Selective adsorption of propene over propane on Li-decorated poly(triazine imide))[J].绿色能源与环境（英文）,2022(02):307-313

Coordinatively,CUSs

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