Using density functional theory, we investigated the hydrogen storage capacity of Li coated BC3 honeycomb sheet. Our result indicates 18 H2 molecules can be adsorbed on BC3Li6 complex with a storage gravimetric densit...Using density functional theory, we investigated the hydrogen storage capacity of Li coated BC3 honeycomb sheet. Our result indicates 18 H2 molecules can be adsorbed on BC3Li6 complex with a storage gravimetric density of 9.68 wt% and the average adsorption energy reaches 0.206 eV/H2. This is desirable for absorbing and desorbing H2 molecules at near ambient conditions.展开更多
This paper applies a density functional theory （DFT） and grand canonical Monte Carlo simulations （GCMC） to investigate the physisorptions of molecular hydrogen in single-walled BC3 nanotubes and carbon nanotubes. ...This paper applies a density functional theory （DFT） and grand canonical Monte Carlo simulations （GCMC） to investigate the physisorptions of molecular hydrogen in single-walled BC3 nanotubes and carbon nanotubes. The DFT calculations may provide useful information about the nature of hydrogen adsorption and physisorption energies in selected adsorption sites of these two nanotubes. Furthermore, the GCMC simulations can reproduce their storage capacity by calculating the weight percentage of the adsorbed molecular hydrogen under different conditions. The present results have shown that with both computational methods, the hydrogen storage capacity of BC3 nanotubes is superior to that of carbon nanotubes. The reasons causing different behaviour of hydrogen storage in these two nanotubes are explained by using their contour plots of electron density and charge-density difference.展开更多
基金Acknowledgement This work was supported by the National Natural Science Foundation of China （NSFC Grant No. 11374217）. Meanwhile, we are also grateful to the support of our calculation from Analytical ＆ Testing Center Sichuan University, PR China.
文摘Using density functional theory, we investigated the hydrogen storage capacity of Li coated BC3 honeycomb sheet. Our result indicates 18 H2 molecules can be adsorbed on BC3Li6 complex with a storage gravimetric density of 9.68 wt% and the average adsorption energy reaches 0.206 eV/H2. This is desirable for absorbing and desorbing H2 molecules at near ambient conditions.
基金Project supported by Henan University of Technology Foundation (Grant No. 2009BS025)China Academy of Engineering Physics Foundation (Grant No. 2007B08008)
文摘This paper applies a density functional theory （DFT） and grand canonical Monte Carlo simulations （GCMC） to investigate the physisorptions of molecular hydrogen in single-walled BC3 nanotubes and carbon nanotubes. The DFT calculations may provide useful information about the nature of hydrogen adsorption and physisorption energies in selected adsorption sites of these two nanotubes. Furthermore, the GCMC simulations can reproduce their storage capacity by calculating the weight percentage of the adsorbed molecular hydrogen under different conditions. The present results have shown that with both computational methods, the hydrogen storage capacity of BC3 nanotubes is superior to that of carbon nanotubes. The reasons causing different behaviour of hydrogen storage in these two nanotubes are explained by using their contour plots of electron density and charge-density difference.
