Inverse design of metal–organic frameworks for C2H4/C2H6 separation

Author:

Zhou MusenORCID,Wu JianzhongORCID

Abstract

AbstractEfficient separation of C2H4/C2H6 mixtures is of paramount importance in the petrochemical industry. Nanoporous materials, especially metal-organic frameworks (MOFs), may serve the purpose owing to their tailorable structures and pore geometries. In this work, we propose a computational framework for high-throughput screening and inverse design of high-performance MOFs for adsorption and membrane processes. High-throughput screening of the computational-ready, experimental (CoRE 2019) MOF database leads to materials with exceptionally high ethane-selective adsorption selectivity (LUDLAZ: 7.68) and ethene-selective membrane selectivity (EBINUA02: 2167.3). Moreover, the inverse design enables the exploration of broader chemical space and identification of MOF structures with even higher membrane selectivity and permeability. In addition, a relative membrane performance score (rMPS) has been formulated to evaluate the overall membrane performance relative to the Robeson boundary. The computational framework offers guidelines for the design of MOFs and is generically applicable to materials discovery for gas storage and separation.

Funder

National Science Foundation

Publisher

Springer Science and Business Media LLC

Subject

Computer Science Applications,Mechanics of Materials,General Materials Science,Modeling and Simulation

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