Hydrogen adsorption property of Na-decorated boron monolayer: A first principles investigation

摘要: Abstract We use the first principles methods based on density functional theory to study hydrogen storage capacity of Na-decorated two dimensional (2D) boron monolayer (BM). The result shows favorable position for Na adsorb is top hexagon BM with highest binding energy −2.087 eV. Moreover, single-sided can store up seven H 2 molecules average adsorption −0.145 eV/H2. For double-sided BM, 28 H2 are captured around 4Na/BM complex −0.152 eV/H2 and 8.28 wt.%. In addition, molecular dynamics simulations indicate quickly released from 28H2 /4Na/BM structure at room temperature metal clusters avoided same time. Finally, linear periodic [(Na 7H2)2BM]n polymer considered as a promising candidate industrial applications.