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Hydrogen Storage in Boron Nitride and Carbon Nanomaterials
| Content Provider | MDPI |
|---|---|
| Author | Oku, Takeo |
| Copyright Year | 2014 |
| Description | Abstract: Thermogravimetry/differential thermogravimetric analysis of boron nitride (BN) nanomaterials showed possibility of hydrogen storage of 1–3 wt%. Possibility of hydrogen gas storage in BN and carbon (C) clusters was investigated by molecular orbital calculations. Chemisorption calculation of hydrogen for BN clusters showed that hydrogen bondings with nitrogenatoms and tetragonal rings were the most stable. Conditions of $H_{2}$ gas storage in $B_{36}N_{36}$ cluster, which was considered as a cap structure of $B_{99}N_{99}$ nanotube, were predicted by first principle single point energy calculations. $H_{2}$ molecules would beintroduced from hexagonal rings of the cage structure. Stability of $H_{2}$ molecules inside BN and C clusters was alsoinvestigated by molecular orbital calculations. C and BN clusters showed possibility of hydrogen storage of 6.5 and 4.9wt%, respectively. Chemisorption calculation was also carried out for $B_{24}N_{24}$ with changing endohedral elements in BNcluster to compare the bonding energy at nitrogen and boron, which showed that Li is a suitable element for hydrogenationto $B_{24}N_{24}$. BN fullerene materials would store $H_{2}$ molecule easier than carbon fullerene materials, and its stability for hightemperature would be good. |
| Starting Page | 1 |
| DOI | 10.3390/ece-1-d003 |
| Language | English |
| Publisher | MDPI |
| Publisher Date | 2014-03-18 |
| Access Restriction | Open |
| Subject Keyword | Atomic, Molecular and Chemical Physics Nitrogen Hydrogen Storage Nanomaterials Structure Boron Fullerene Nitride B24n24 |
| Content Type | Text |
| Resource Type | Article |
