In Silico Discovery of High Deliverable Capacity Metal-Organic Frameworks

Date
2015
Journal Title
Journal ISSN
Volume Title
Publisher
American Chemical Society
Abstract

Metal-organic frameworks (MOFs) are actively being explored as potential adsorbed natural gas storage materials for small vehicles. Experimental exploration of potential materials is limited by the throughput of synthetic chemistry. We here describe a computational methodology to complement and guide these experimental efforts. The method uses known chemical transformations in silico to identify MOFs with high methane deliverable capacity. The procedure explicitly considers synthesizability with geometric requirements on organic linkers. We efficiently search the composition and conformation space of organic linkers for 9 MOF networks, finding 48 materials with higher predicted deliverable capacity (at 65 bar storage, 5.8 bar depletion, and 298 K) than MOF-5 in 4 of the 9 networks. The best material has a predicted deliverable capacity 8% higher than that of MOF-5.

Description
Advisor
Degree
Type
Journal article
Keywords
Citation

Bao, Yi, Martin, Richard L., Simon, Cory, et al.. "In Silico Discovery of High Deliverable Capacity Metal-Organic Frameworks." The Journal of Physical Chemistry C, 119, no. 1 (2015) American Chemical Society: 186-195. http://dx.doi.org/10.1021/jp5123486.

Has part(s)
Forms part of
Rights
This is an author's peer-reviewed final manuscript, as accepted by the publisher. The published article is copyrighted by the American Chemical Society.
Link to license
Citable link to this page