TY - JOUR
T1 - Hydrogen storage on nanofullerene cages
AU - Venkataramanan, Natarajan Sathiyamoorthy
AU - Mizuseki, Hiroshi
AU - Kawazoe, Yoshiyuki
N1 - Funding Information:
This work has been supported by New Energy and Industrial Technology Development Organization (NEDO) under “Advanced Fundamental Research Project on Hydrogen Storage Materials”. The authors thank the crew of the Center for Computational Materials Science at Institute for Materials Research, Tohoku University, for their continuous support of the HITACHI SR11000 supercomputing facility.
PY - 2009/10
Y1 - 2009/10
N2 - In this paper, we discuss and compare various nanocage materials proposed theoretically as storage medium for hydrogen. Doping of transition elements leads to clustering which reduces the gravimetric density of hydrogen, while doping of alkali and alkali-earth metals on the nanocage materials, such as carborides, boronitride, and boron cages, were stabilized by the charger transfer from the dopant to the nanocage. Further, the alkali or alkali-earth elements exist with a charge, which are found to be responsible for the higher uptake of hydrogen, through a dipoledipole and change-induced dipole interaction. The binding energies of hydrogen on these systems were found to be in the range of 0.1 eV to 0.2 eV, which are ideal for the practical applications in a reversible system.
AB - In this paper, we discuss and compare various nanocage materials proposed theoretically as storage medium for hydrogen. Doping of transition elements leads to clustering which reduces the gravimetric density of hydrogen, while doping of alkali and alkali-earth metals on the nanocage materials, such as carborides, boronitride, and boron cages, were stabilized by the charger transfer from the dopant to the nanocage. Further, the alkali or alkali-earth elements exist with a charge, which are found to be responsible for the higher uptake of hydrogen, through a dipoledipole and change-induced dipole interaction. The binding energies of hydrogen on these systems were found to be in the range of 0.1 eV to 0.2 eV, which are ideal for the practical applications in a reversible system.
KW - Cage clusters
KW - Density functional theory
KW - Fullerene
KW - Hydrogen storage
KW - Nanocages
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U2 - 10.1142/S1793292009001733
DO - 10.1142/S1793292009001733
M3 - Article
AN - SCOPUS:77949356472
SN - 1793-2920
VL - 4
SP - 253
EP - 263
JO - Nano
JF - Nano
IS - 5
ER -