Wang, HaoDong, XinglongLin, JunzhongTeat, Simon J.Jensen, StephanieCure, JeremyAlexandrov, Eugeny V.Xia, QibinTan, KuiWang, QiningOlson, David H.Proserpio, Davide M.Chabal, Yves J.Thonhauser, TimoSun, JunliangHan, YuLi, Jing2019-05-152019-05-152018-05-012041-1723https://hdl.handle.net/10735.1/6484Includes supplementary materialAs an alternative technology to energy intensive distillations, adsorptive separation by porous solids offers lower energy cost and higher efficiency. Herein we report a topology-directed design and synthesis of a series of Zr-based metal-organic frameworks with optimized pore structure for efficient separation of C6 alkane isomers, a critical step in the petroleum refining process to produce gasoline with high octane rating. Zr₆O₄(OH)₄(bptc)₃ adsorbs a large amount of n-hexane but excluding branched isomers. The n-hexane uptake is similar to 70% higher than that of a benchmark adsorbent, zeolite-5A. A derivative structure, Zr₆O₄(OH)₈(-H₂O)₄(abtc)₂, is capable of discriminating all three C6 isomers and yielding a high separation factor for 3-methylpentane over 2,3-dimethylbutane. This property is critical for producing gasoline with further improved quality. Multicomponent breakthrough experiments provide a quantitative measure of the capability of these materials for separation of C6 alkane isomers. A detailed structural analysis reveals the unique topology, connectivity and relationship of these compounds.enCC BY 4.0 (Attribution)©2018http://creativecommons.org/licenses/by/4.0/Carbon dioxideCrystals--StructurePorous materialsHexaneAdsorptionChemical engineeringarticleWang, Hao, Xinglong Dong, Junzhong Lin, Simon J. Teat, et al. 2018. "Topologically guided tuning of Zr-MOF pore structures for highly selective separation of C6 alkane isomers." Nature Communications 9: Art. 1745, doi:10.1038/s41467-018-04152-59