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A new strategy for hydrogen storage using BNNS: simultaneous effects of doping and charge modulation

机译：使用BNNS的氢气储存的新策略：掺杂和电荷调制的同时效果

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摘要

The adsorption behavior of hydrogen molecule (H-2) on neutral and charged states of C-, Si- and P-doped boron nitride nanosheets (BNNSs), is investigated using density functional theory (DFT) method. The obtained results show that while neutral states and charged states of Si-and P-doped BNNSs adsorb H-2 weakly, the negatively charged states of CB-BNNS, in which B atom of the nanosheet is replaced by C atom, increase prominently adsorption energy such that four hydrogen molecules per dopant can be effectively trapped (E-ads > 0.2 eV/H-2). This superiority, which supported by the flatness of the surface, more chemical reactivity and thermodynamic stability turn C-B-BNNS into a promising candidate for H-2 adsorption. More importantly, the hydrogen storage/release processes on C-B-BNNS can be simply controlled by switching on/off the charging voltage. This behavior is mainly supported by drastic variation of dipole moment of adsorbent and adsorbate as well as HOMO-LUMO energy gap (Egap) of C-B-BNNS upon charging. The results also reveal that the induction forces play the main role in the hydrogen adsorption. Finally, the atoms in molecules (AIM) methodology shows that, in uncharged systems, interaction of H-2 with C dopant, due to more the covalent character, is more effective than those of Si and P. Further, the fact that the charge injection leads to a stronger interaction, while the charge removal reflects an inverse trend, agrees with the Eads variations.
机译：采用密度泛函理论（DFT）方法研究了C-，Si和p掺杂氮化硼纳米晶片（BNNS）的中性和带电状态的氢分子（H-2）的吸附行为。得到的结果表明，同时中性状态和带电的Si-od和P掺杂的BNNSS弱弱，CB-BNN的带负电荷的状态，其中纳米片的B原子被C原子取代，增加了突出的吸附能量使得每次掺杂剂的四个氢分子可以有效捕获（E-Ads> 0.2eV / H-2）。这种优越性，通过表面的平坦度支持，更具有化学反应性和热力学稳定性将C-B-BNN转变为H-2吸附的有希望的候选者。更重要的是，可以通过开启/关闭充电电压来简单地控制C-B-BNN上的储氢/释放过程。这种行为主要是通过在充电时的吸附剂和吸附剂的偶极力矩和吸附剂的偶极力矩（EGAP）的偶极变化的变化来支持。结果还揭示了感应力在氢吸附中发挥主要作用。最后，分子中的原子（AIM）方法表明，在不带电的系统中，H-2与C掺杂剂的相互作用，由于更多的共价特征，比Si和P更有效。进一步的是电荷的事实注射导致更强的相互作用，而电荷去除反映了逆向趋势，同意EADS变化。

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  • 来源
    《RSC Advances》 |2016年第63期|共11页
  • 作者

    Seif Abdolvahab; Azizi Khaled;

  • 作者单位

    Univ Kurdistan Dept Chem Sanandaj Iran;

    Univ Kurdistan Dept Chem Sanandaj Iran;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;
  • 关键词

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