Rice University

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Thesis Defense

Graduate and Postdoctoral Studies
Physics & Astronomy

Speaker: Yi Bao
Doctoral Candidate

Computational discovery of metal-organic frameworks with high gas deliverable capcity

Monday, April 10, 2017
10:00 AM  to 12:00 PM

707  BioScience Research Collaborative


Metal–organic frameworks (MOFs) are a rapidly emerging class of nanoporous materials with largely tunable chemistry and diverse applications in gas storage, gas purification, catalysis, etc. Efforts are being made to develop new MOFs with desirable properties both experimentally and computationally for decades. To guide experimental synthesis, we develop a computational methodology to explore MOFs with high gas deliverable capacity. This de novo design procedure applies known chemical reactions, considers synthesizability and geometric requirements of organic linkers, and evolves a population of MOFs with desirable property efficiently. We identify about 500 MOFs with higher methane deliverable capacity than MOF-5 in 10 networks. We also investigate the relationship be- tween deliverable capacity and internal surface area of MOFs. This methodology can be extended to MOFs with multiple types of linkers and multiple SBUs. Besides, we are working on MOFs with flexibility, such as MIL-53 and Fe(bdp) analogs, to understand the phase transition of frameworks and heat of adsorption.

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