High-throughput computational screening of hypothetical metal–organic frameworks with open copper sites for CO<sub>2</sub>/H<sub>2</sub> separation
Mengmeng Li, Weiquan Cai, Chao Wang, Xuanjun Wu
Abstract
Computational screening of MOFs with copper open sites and breakthrough curve prediction in a fixed bed for CO 2 /H 2 separation.
Topics & Concepts
CopperThroughputSeparation (statistics)MetalMetal-organic frameworkHigh-throughput screeningChemistryMaterials scienceNanotechnologyComputer sciencePhysical chemistryMetallurgyMachine learningTelecommunicationsWirelessBiochemistryAdsorptionMetal-Organic Frameworks: Synthesis and ApplicationsCovalent Organic Framework ApplicationsMembrane Separation and Gas Transport