Enhancing hydrogen storage capacity of pyridine-based metal organic framework |
| |
Authors: | Pankaj Lochan Bora Abhishek K Singh |
| |
Affiliation: | Materials Research Centre, Indian Institute of Science, Bangalore 560012, India |
| |
Abstract: | 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 H2 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 H2 storage capacity for vehicular usage. |
| |
Keywords: | Hydrogen storage Metal-pyridine complex Density functional theory MOFs |
本文献已被 ScienceDirect 等数据库收录! |
|