Record number :
1340524
Title of article :
First-principles study of hydrogen storage on Ti-decorated B2C sheet
Author/Authors :
Y.H. Guo، نويسنده , , B. Xu، نويسنده , , Y.D. Xia، نويسنده , , J. Yin، نويسنده , , Z.G. Liu، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2012
Pages :
4
From page :
126
To page :
129
Abstract :
The hydrogen storage capacity of Ti decorated B2C sheet has been investigated by first-principles plane-wave calculation. It is revealed that a single Ti atom adsorbed on the B2C sheet can strongly bind up to four hydrogen molecules. The adsorption energy is in the range of −0.36–−0.82 eV/H2, which is suitable for ambient temperature hydrogen storage. Considering the fact that Ti can be loaded on both sides of B2C sheet, corresponding gravimetric storage capacity of Ti/B2C system was also calculated and it can reach to about 7.0 wt%, exceeding the minimum requirement of 6.0 wt% for applications.
Keywords :
Binding mechanism , Hydrogen storage , Adsorption energy , B2C sheet
Journal title :
JOURNAL OF SOLID STATE CHEMISTRY
Serial Year :
2012
Link To Document :
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