Enhancing hydrogen storage capacity of pyridine-based metal organic framework

被引:10
作者
Bora, Pankaj Lochan [1 ]
Singh, Abhishek K. [1 ]
机构
[1] Indian Inst Sci, Mat Res Ctr, Bangalore 560012, Karnataka, India
关键词
Hydrogen storage; Metal-pyridine complex; Density functional theory; MOFs; COMPLEX HYDRIDES; SIGMA-BOND; ADSORPTION; COORDINATION; STABILITY; ALGORITHM; SURFACE; DESIGN;
D O I
10.1016/j.ijhydene.2014.04.060
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
Using first principles calculations, we show that the storage capacity as well as desorption temperature of MOFs can be significantly enhanced by decorating pyridine (a common linker in MOFs) by metal atoms. The storage capacity of metal-pyridine complexes are found to be dependent on the type of decorating metal atom. Among the 3d transition metal atoms, Sc turns out to be the most efficient storing unto four H-2 molecules. Most importantly, Sc does not suffer dimerisation on the surface of pyridine, keeping the storage capacity of every metal atom intact. Based on these findings, we propose a metal-decorated pyridine-based MOFs, which has potential to meet the required H-2 storage capacity for vehicular usage. Copyright (C) 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
引用
收藏
页码:9293 / 9299
页数:7
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