We have performed first-principles DFT calculations to explore the possibility of using a metai-functionalized hydrogenated BN sheet for storage of molecular hydrogen. The chair BHNH conformer is ideally suited for adsorption of metal adatoms on the surface of the sheet The Li metal, in particular, binds to the sheet with a binding energy (～0.88 eV/Li atom) and becomes cationic, which thereby attracts hydrogen molecules. However, the interaction of the BHNH sheet and the absorbed H2 molecules with Li~+ is different from the conventionally known Dewar coordination or Kubas-type interaction for hydrogen storage. Each Li can adsorb up to four H2 molecules, and the hydrogen binding energy is in the desiredenergy window for effective storage of molecular hydrogen. The fuily Li-functionalized BHNH sheet yields a reasonably high gravimetric density, which is more than 7 wt %.
展开▼
机译：我们已经进行了第一性原理DFT计算，以探索使用半功能化氢化BN薄板存储分子氢的可能性。椅子BHNH柔顺剂非常适合吸附金属片表面上的金属原子。特别是Li金属，以结合能（〜0.88 eV / Li原子）结合到金属片上并变成阳离子，从而吸引氢分子。但是，BHNH薄片和被吸收的H2分子与Li〜+的相互作用不同于常规的杜瓦瓶配位或Kubas型氢存储相互作用。每个Li最多可吸附四个H2分子，并且氢键能在所需的能量窗口中，可以有效地存储分子氢。完全由Li-官能化的BHNH片材产生了相当高的重量密度，该密度大于7 wt％。
展开▼
