In Silico Discovery of High Deliverable Capacity Metal Organic Frameworks

被引：55

作者：

Bao, Yi ^{[1
]}

Martin, Richard L. ^{[3
]}

Simon, Cory M. ^{[4
]}

Haranczyk, Maciej ^{[3
]}

Smit, Berend ^{[4
,5
]}

Deem, Michael W. ^{[1
,2
]}

机构：

[1] Rice Univ, Dept Phys & Astron, Houston, TX 77005 USA

[2] Rice Univ, Dept Bioengn, Houston, TX 77005 USA

[3] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA

[4] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA

[5] Ecole Polytech Fed Lausanne, Inst Sci & Ingn Chim, CH-1015 Lausanne, Switzerland

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2015年 / 119卷 / 01期

关键词：

STRUCTURE-DIRECTING AGENTS; GAS-STORAGE; NANOPOROUS MATERIALS; MOLECULAR-MECHANICS; METHANE STORAGE; HYDROGEN; DESIGN; SIMULATIONS; SEPARATIONS; PREDICTION;

D O I：

10.1021/jp5123486

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：186 / 195

页数：10

共 38 条

[1] Liquid phase separations by crystalline microporous coordination polymers [J].