title: In silico discovery of metal-organic frameworks for precombustion CO2capture using a genetic algorithm.
abstract: Discovery of new adsorbent materials with a high CO2working capacity could help reduce CO2emissions from newly commissioned power plants using precombustion carbon capture. High-throughput computational screening efforts can accelerate the discovery of new adsorbents but sometimes require significant computational resources to explore the large space of possible materials. We report the in silico discovery of high-performing adsorbents for precombustion CO2capture by applying a genetic algorithm to efficiently search a large database of metal-organic frameworks (MOFs) for top candidates. High-performing MOFs identified from the in silico search were synthesized and activated and show a high CO2working capacity and a high CO2/H2selectivity. One of the synthesized MOFs shows a higher CO2working capacity than any MOF reported in the literature under the operating conditions investigated here.
authors.affiliation: Department of Chemical and Biological Engineering, Northwestern University, Evanston, IL 60208, USA.
authors.forename: Yongchul G
authors.initials: YG
authors.lastname: Chung
authors.affiliation: Department of Chemical and Biological Engineering, Northwestern University, Evanston, IL 60208, USA.; Department of Chemical and Biological Engineering, Colorado School of Mines, Golden, CO 80401, USA.
authors.forename: Diego A
authors.initials: DA
authors.lastname: Gómez-Gualdrón
authors.affiliation: Department of Chemistry, Northwestern University, Evanston, IL 60208, USA.
authors.forename: Peng
authors.identifier: 0000-0002-4273-4577
authors.initials: P
authors.lastname: Li
authors.affiliation: Department of Chemical and Biological Engineering, Northwestern University, Evanston, IL 60208, USA.
authors.forename: Karson T
authors.identifier: 0000-0002-9162-2774
authors.initials: KT
authors.lastname: Leperi
authors.affiliation: Department of Chemistry, Northwestern University, Evanston, IL 60208, USA.
authors.forename: Pravas
authors.identifier: 0000-0001-7998-4492
authors.initials: P
authors.lastname: Deria
authors.affiliation: Department of Chemical and Biological Engineering, Northwestern University, Evanston, IL 60208, USA.
authors.forename: Hongda
authors.initials: H
authors.lastname: Zhang
authors.affiliation: Department of Chemistry, Northwestern University, Evanston, IL 60208, USA.
authors.forename: Nicolaas A
authors.initials: NA
authors.lastname: Vermeulen
authors.affiliation: Department of Chemistry, Northwestern University, Evanston, IL 60208, USA.
authors.forename: J Fraser
authors.initials: JF
authors.lastname: Stoddart
authors.affiliation: Department of Chemical and Biological Engineering, Northwestern University, Evanston, IL 60208, USA.
authors.forename: Fengqi
authors.identifier: 0000-0001-9609-4299
authors.initials: F
authors.lastname: You
authors.affiliation: Department of Chemistry, Northwestern University, Evanston, IL 60208, USA.
authors.forename: Joseph T
authors.initials: JT
authors.lastname: Hupp
authors.affiliation: Department of Chemistry, Northwestern University, Evanston, IL 60208, USA.; Department of Chemistry, Faculty of Science, King Abdulaziz University, Jeddah 22254, Saudi Arabia.
authors.forename: Omar K
authors.initials: OK
authors.lastname: Farha
authors.affiliation: Department of Chemical and Biological Engineering, Northwestern University, Evanston, IL 60208, USA.
authors.forename: Randall Q
authors.identifier: 0000-0003-2925-9246
authors.initials: RQ
authors.lastname: Snurr
keywords: Pre-combustion carbon capture; genetic algorithm; high-throughput material screening; materials genome; molecular simulation