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

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

Green Energy & Environment (Apr 2022)

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

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

Affiliations

Yong Wang: College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan, 030024, China; Shanxi Key Laboratory of Gas Energy Efficient and Clean Utilization, Taiyuan University of Technology, Taiyuan, 030024, China
Xiaoxia Jia: 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
Libo Li: 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; Corresponding authors.
Jiangfeng Yang: 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
Jinping Li: 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; Corresponding authors.

Journal volume & issue: Vol. 7, no. 2
pp. 307 – 313

Abstract

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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.

Published in Green Energy & Environment

ISSN: 2468-0257 (Online)
Publisher: KeAi Communications Co., Ltd.
Country of publisher: China
LCC subjects: Technology: Mechanical engineering and machinery: Renewable energy sources; Science: Biology (General): Ecology
Website: https://www.keaipublishing.com/en/journals/green-energy-and-environment/

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