Carbon doped boron nitride cages as competitive candidates for hydrogen storage materials.
By the incorporation of C atoms into (BN)(12) fullerene, our theoretical investigation shows that carbon doped boron nitride cages (BNC) can achieve a high hydrogen storage amount of 7.43 wt%, and dehydrogenation of the corresponding BNC hydrides (BNC(H)) is thermodynamically favored for practical applications of hydrogen energy, making BNC competitive candidates for hydrogen storage materials.
Wu
H Y
HY
Division of Physics and Applied Physics, School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore 637371.
Fan
X F
XF
Kuo
Jer-Lai
JL
Deng
Wei-Qiao
WQ