@article{Yang2023, 
author = {Ruihan Yang and Fangyu Zhao and Shafqat Ullah and Xiao Chen and Junxiang Ma and Yuan Gao and Yujun Wang and Guangsheng Luo},
title = {Correlation of adsorbent cavity structure with adsorption behavior and interaction of long-chain α-olefin/paraffin on microporous adsorbents},
year = {2023},
journal = {Nano Research},
volume = {16},
number = {4},
pages = {5721-5732},
keywords = {metal–organic framework, linear α-olefin, liquid-phase adsorption, molecular simulations, adsorption cavity structure, principal orbital interaction},
url = {https://www.sciopen.com/article/10.1007/s12274-022-5231-4},
doi = {10.1007/s12274-022-5231-4},
abstract = {Long-chain α-olefins have a high added value as important raw materials for many highly marketable products. Fishcher–Tropsch synthesis products contain ultrahigh-content α-olefins, which are of great value if the challenging separation of α-olefin/paraffin is achieved through energy-saving ways, for which adsorption separation is an attractive technology. One of the most significant differences between the adsorption separation of long-chain and light hydrocarbons is the steric hindrance of the molecular chain. Herein, we propose a combination of window size, metal node spacing, and bending degree to quantitatively describe the adsorption cavity structure for the separation of long-chain α-olefin/paraffin. The general cavity structural characteristics of microporous materials with good separation performance for long-chain α-olefin/paraffin are revealed. The selective adsorption of liquid C6 and C8 α-olefin/paraffin mixtures on CuBTC (BTC = benzene-1,3,5-tricarboxylate) was studied in detail to reveal the influence of the cavity structure on the adsorption and interaction using a combination of batch adsorption experiments and molecular simulation techniques. CuBTC exhibited 360 and 366 mg/g olefin adsorption capacities for C6 and C8 linear α-olefins, respectively. The adsorption energies were −0.540 and −0.338 eV for C8 linear α-olefin and paraffin, respectively. The contributions of different types of interactions to the overall adsorption energy were quantified to illustrate the adsorption energy difference between α-olefin/paraffin and CuBTC. This work provides a new understanding of the long-chain hydrocarbon adsorption behavior different from ethylene/ethane and propylene/propane, which guides the design of adsorbents for α-olefin/paraffin separation.}
}