TY - JOUR
T1 - Selective Separation of C8 Aromatics by an Interpenetrating Metal-Organic Framework Material
AU - Sun, Na
AU - Zhou, Xue
AU - Yu, Han
AU - Si, Xiuwen
AU - Ding, Fu
AU - Sun, Yaguang
AU - Zaworotko, Michael J.
N1 - Publisher Copyright:
© 2024 The Authors. Published by American Chemical Society.
PY - 2024/10/7
Y1 - 2024/10/7
N2 - O-xylene (OX) is an important chemical raw material, but it is often produced in mixtures with other C8 aromatics. Similar physicochemical properties of the C8 isomers make their separation and purification very difficult and energy intensive. There is an unmet need for an adsorbent that would be effective for the separation of OX from the other C8 isomers. This work reports a three-dimensional interpenetrated metal-organic framework, SYUCT-110, that interacts with each of the single-component C8 isomers to form. The selectivity of C8 aromatic hydrocarbons was determined through liquid-phase batch uptake experiments. The results revealed that the selectivity order was OX > PX > MX > ethylbenzene (EB). The selectivity values were found to be 2.63, 1.58, 5.51, 3.71, 1.86, and 3.02 for OX/MX, OX/PX, OX/EB, PX/MX, MX/EB, and PX/EB, respectively. The adsorption capacity of OX was 71 mg/g. Grand Canonical Monte Carlo simulations were used to study the C8 adsorption sites, revealing that π···π interactions are the main reason for the observed adsorption selectivity. The adsorption energy calculation results also verified the selectivity of SYUCT-110 for the synthesis of OX.
AB - O-xylene (OX) is an important chemical raw material, but it is often produced in mixtures with other C8 aromatics. Similar physicochemical properties of the C8 isomers make their separation and purification very difficult and energy intensive. There is an unmet need for an adsorbent that would be effective for the separation of OX from the other C8 isomers. This work reports a three-dimensional interpenetrated metal-organic framework, SYUCT-110, that interacts with each of the single-component C8 isomers to form. The selectivity of C8 aromatic hydrocarbons was determined through liquid-phase batch uptake experiments. The results revealed that the selectivity order was OX > PX > MX > ethylbenzene (EB). The selectivity values were found to be 2.63, 1.58, 5.51, 3.71, 1.86, and 3.02 for OX/MX, OX/PX, OX/EB, PX/MX, MX/EB, and PX/EB, respectively. The adsorption capacity of OX was 71 mg/g. Grand Canonical Monte Carlo simulations were used to study the C8 adsorption sites, revealing that π···π interactions are the main reason for the observed adsorption selectivity. The adsorption energy calculation results also verified the selectivity of SYUCT-110 for the synthesis of OX.
UR - http://www.scopus.com/inward/record.url?scp=85205904922&partnerID=8YFLogxK
U2 - 10.1021/acs.inorgchem.4c02969
DO - 10.1021/acs.inorgchem.4c02969
M3 - Article
C2 - 39327973
AN - SCOPUS:85205904922
SN - 0020-1669
VL - 63
SP - 18847
EP - 18854
JO - Inorganic Chemistry
JF - Inorganic Chemistry
IS - 40
ER -