Selective adsorption of propene over propane on Li-decorated poly(triazine imide)  

作　　者：Yong Wang Xiaoxia Jia Libo Li Jiangfeng Yang Jinping Li 

机构地区：[1]College of Materials Science and Engineering,Taiyuan University of Technology,Taiyuan,030024,China [2]Shanxi Key Laboratory of Gas Energy Efficient and Clean Utilization,Taiyuan University of Technology,Taiyuan,030024,China [3]College of Chemistry and Chemical Engineering,Taiyuan University of Technology,Taiyuan,030024,China

出　　处：《Green Energy & Environment》2022年第2期307-313,共7页绿色能源与环境（英文版）

基　　金：supported by the National Natural Science Foundation of China(Nos.21706180)。

摘　　要：Solid adsorbents that simultaneously have high selectivity and uptake capacity are highly promising as alternatives to conventional cryogenic distillation of propene/propane(C_(3)H_(6)/C_(3)H_(8)) 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-tovolume ratio.In this work,combining the advantages of the CUS and the PTI nanosheets,Li CUSs were introduced into the PTI nanosheets for C_(3)H_(6)/C_(3)H_(8) 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 C_(3)H_(6) than C_(3)H_(8).Using the DFTderived force field parameters,we further performed grand canonical Monte Carlo(GCMC) simulations to investigate C_(3)H_(6)/C_(3)H_(8) adsorption on the Li–PTI complexes slit pore model with different pore widths(H).We found that the Li–PTI complexes display considerable C_(3)H_(6)/C_(3)H_(8) selectivity(4.2–7.9) under relevant conditions.Moreover,the Li–PTI complexes slit pore have large C_(3)H_(6) 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 C_(3)H_(6)/C_(3)H_(8) separation materials.

关 键 词：materials ADSORPTION COMPLEXES 

分 类 号：O643.36[理学—物理化学] TQ221.212[理学—化学]