Selective adsorption of butenes over butanes on isoreticular Ni-IRMOF-74-I and Ni-IRMOF-74-II

Jay Thakkar; Winters Kexi Guo; Michael J. Janik; Xueyi Zhang

doi:10.1039/d2ra00817c

Selective adsorption of butenes over butanes on isoreticular Ni-IRMOF-74-I and Ni-IRMOF-74-II

Jay Thakkar, Winters Kexi Guo, Michael J. Janik, Xueyi Zhang

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

The separation of butanes and butenes using MOF-74 (with two reticular MOFs with different pore sizes, Ni-IRMOF-74-I and Ni-IRMOF-74-II) was evaluated computationally using density functional theory. We identified that C₄ alkene versus alkane selectivity stems from π-d chemical interactions, whereas selectivity differences among butenes stem from steric implications.

Original language	English (US)
Pages (from-to)	20599-20602
Number of pages	4
Journal	RSC Advances
Volume	12
Issue number	32
DOIs	https://doi.org/10.1039/d2ra00817c
State	Published - Jul 19 2022

All Science Journal Classification (ASJC) codes

General Chemistry
General Chemical Engineering

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title = "Selective adsorption of butenes over butanes on isoreticular Ni-IRMOF-74-I and Ni-IRMOF-74-II",

abstract = "The separation of butanes and butenes using MOF-74 (with two reticular MOFs with different pore sizes, Ni-IRMOF-74-I and Ni-IRMOF-74-II) was evaluated computationally using density functional theory. We identified that C4 alkene versus alkane selectivity stems from π-d chemical interactions, whereas selectivity differences among butenes stem from steric implications.",

author = "Jay Thakkar and Guo, {Winters Kexi} and Janik, {Michael J.} and Xueyi Zhang",

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AU - Thakkar, Jay

AU - Guo, Winters Kexi

AU - Janik, Michael J.

AU - Zhang, Xueyi

PY - 2022/7/19

Y1 - 2022/7/19

N2 - The separation of butanes and butenes using MOF-74 (with two reticular MOFs with different pore sizes, Ni-IRMOF-74-I and Ni-IRMOF-74-II) was evaluated computationally using density functional theory. We identified that C4 alkene versus alkane selectivity stems from π-d chemical interactions, whereas selectivity differences among butenes stem from steric implications.

AB - The separation of butanes and butenes using MOF-74 (with two reticular MOFs with different pore sizes, Ni-IRMOF-74-I and Ni-IRMOF-74-II) was evaluated computationally using density functional theory. We identified that C4 alkene versus alkane selectivity stems from π-d chemical interactions, whereas selectivity differences among butenes stem from steric implications.

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Selective adsorption of butenes over butanes on isoreticular Ni-IRMOF-74-I and Ni-IRMOF-74-II

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