Polymorphs of lithium-boron imidazolates: energy landscape and hydrogen storage properties

被引：19

作者：

Baburin, Igor A. ^{[1
,2
]}

Assfour, Bassem ^{[1
]}

Seifert, Gotthard ^{[1
]}

Leoni, Stefano ^{[1
,2
]}

机构：

[1] Tech Univ Dresden, D-01062 Dresden, Germany

[2] Max Planck Inst Chem Phys Fester Stoffe, D-01187 Dresden, Germany

来源：

DALTON TRANSACTIONS | 2011年 / 40卷 / 15期

关键词：

ORGANIC FRAMEWORKS; CAPTURE;

D O I：

10.1039/c0dt01441a

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The topological diversity of lithium-boron imidazolates LiB(imid)(4) was studied by combining topological enumeration and ab initio DFT calculations. The structures based on zeolitic rho, gme and fau nets are shown to be stable and have high total hydrogen uptake (6.9-7.8 wt.%) comparable with that of MOF-177.

引用

页码：3796 / 3798

页数：3

共 15 条

[1]

[Anonymous], 2008, Combinatorics and Graph Theory

[2] Enumeration of not-yet-synthesized zeolitic zinc imidazolate MOF networks: A topological and DFT approach [J].

Baburin, I. A. ;

Leoni, S. ;

Seifert, G. .

JOURNAL OF PHYSICAL CHEMISTRY B, 2008, 112 (31) :9437-9443

[3] Modelling polymorphs of metal-organic frameworks: a systematic study of diamondoid zinc imidazolates [J].

Baburin, Igor A. ;

Leoni, Stefano .

CRYSTENGCOMM, 2010, 12 (10) :2809-2816

[4] High-throughput synthesis of zeolitic imidazolate frameworks and application to CO2 capture [J].

Banerjee, Rahul ;

Phan, Anh ;

Wang, Bo ;

Knobler, Carolyn ;

Furukawa, Hiroyasu ;

O'Keeffe, Michael ;

Yaghi, Omar M. .

SCIENCE, 2008, 319 (5865) :939-943

[5] Porous, crystalline, covalent organic frameworks [J].

Côté, AP ;

Benin, AI ;

Ockwig, NW ;

O'Keeffe, M ;

Matzger, AJ ;

Yaghi, OM .

SCIENCE, 2005, 310 (5751) :1166-1170

[6] Independent verification of the saturation hydrogen uptake in MOF-177 and establishment of a benchmark for hydrogen adsorption in metal-organic frameworks [J].

Furukawa, Hiroyasu ;

Miller, Michael A. ;

Yaghi, Omar M. .

JOURNAL OF MATERIALS CHEMISTRY, 2007, 17 (30) :3197-3204

[7] Object-oriented programming paradigms for molecular modeling [J].

Gupta, A ;

Chempath, S ;

Sanborn, MJ ;

Clark, LA ;

Snurr, RQ .

MOLECULAR SIMULATION, 2003, 29 (01) :29-46

[8]

LONG JR, 2009, CHEM SOC REV

[9] Synthesis, Structure, and Carbon Dioxide Capture Properties of Zeolitic Imidazolate Frameworks [J].

Phan, Anh ;

Doonan, Christian J. ;

Uribe-Romo, Fernando J. ;

Knobler, Carolyn B. ;

O'Keeffe, Michael ;

Yaghi, Omar M. .

ACCOUNTS OF CHEMICAL RESEARCH, 2010, 43 (01) :58-67

[10] The SIESTA method for ab initio order-N materials simulation [J].

Soler, JM ;

Artacho, E ;

Gale, JD ;

García, A ;

Junquera, J ;

Ordejón, P ;

Sánchez-Portal, D .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (11) :2745-2779

← 1 2 →