0000000000744960
AUTHOR
Shamsa Bibi
Theoretical study on hydrogen storage capacity of expanded h-BN systems
In this work, the hydrogen storage capacity of the expanded hexagonal Boron Nitride (eh-BN) systems has been presented. We have employed a new equation of state (EOS) for hydrogen gas to figure out the hydrogen density distribution profiles in the eh-BN systems. In this regard, the environmental conditions (i.e., temperature and pressure) are considered in the prediction procedure using DFT single point calculations. The eh-BN systems with different layer spacings are studied by PBE method with consideration of the long range dispersion corrections. On account of the in-plane polar bonds, a series of adsorption positions are considered. Additionally, the adsorption energy and hydrogen densi…
Dipoles in 4,12,4-graphyne
Abstract In present work, B-N pairs as dipole source were introduced into 4,12,4-graphyne. According to the density functional theory (DFT) simulations, the electronic configurations of the doped 4,12,4-graphyne systems were significantly modified owing to the built-in electric fields caused by the B-N dipoles. Different B-N concentrations and arrangements can alter the electronic structure of 4,12,4-graphyne. Consequently, an obvious in-plane piezoelectricity can also be induced. Moreover, the direct band gap can be delicately modulated from 150 meV to 660 meV at PBE level. The B-N dipoles can also greatly enhance the light absorption instead of shifting the absorption region. According to…