Search results for "Expanded h-BN"

Theoretical study on hydrogen storage capacity of expanded h-BN systems

2017

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…