A DFT study of H2 adsorption on lithium decorated 3D hybrid Boron-Nitride-Carbon frameworks
作者： Lan Bi , Jie Yin , Xin Huang , Yunhui Wang , Zhihong Yang
DOI: 10.1016/J.IJHYDENE.2019.04.114
关键词: Molecule 、 Binding energy 、 Atom 、 Adsorption 、 Hydrogen storage 、 Lithium 、 Density functional theory 、 Physical chemistry 、 Boron nitride 、 Materials science
摘要: Abstract Based on density functional theory (DFT) and first-principles molecular dynamics (MD),a new 3D hybrid Boron-Nitride-Carbon–interconnected frameworks (BNCIFs) consisting of organic linkers with Li decoration is created optimized. Firstly, adsorption behaviors several BNCxcomplexes are investigated compared systematically. The results indicate C substitution N atom in pure BN layer could improve the metal binding energy effectively. Secondly, BNC (BNCNN) chosen to model BNCIFs. average adsorbed atoms BNCIFs 3.6 eV which much higher than cohesive bulk avoids clustering problem. Finally, we study H2 adsorptions decorated by DFT. Every adsorb four molecules an 0.24 eV. corresponding gravimetric volumetric storage capacities 14.09 wt% 126.2 g/L respectively overpassing published 2020 DOE target. excellent thermal stability 160H2@40Li@BNCIFs also proved MD. This nanostructure be served as a promising hydrogen medium at ambient conditions.
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