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Methane storage on aluminum-doped single wall BNNTs

机译：铝掺杂单壁BNNT上的甲烷存储

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摘要

Adsorption of methane (CH_4) on inside and outside of aluminum-doped (Al-doped) zigzag single-walled boron nitride nanotubes, BNNTs/Al, has been studied using density-functional theory (DFT) method. The effect of diameter and type of atom of BNNT replaced by the Al atom on the adsorption properties of CH_4 were investigated. Our results indicate that, compared to pristine BNNTs, replacing both B atom by Al, BNNT/Al(B) and N atom by Al, BNNT/Al(N), can notably enhance the binding energy of CH_4 on BNNTs and the latter case has been more superior. The average binding energy for the most stable configuration of CH_4 on BNNTs/Al(N) and BNNTs/Al(B) are about -26.12 and -16.53 kJ mol~(-1), respectively, which are typical for the physisorption and suitable for technical applications. The results show that while the geometry of BNNT/Al(N or B)-CH_4 complexes is determined by weak electrostatic forces, the binding energy mainly determines by dispersion forces. For all complexes, the energy gaps, natural bond orbital (NBO) analysis, dipole moments, natural charge and density of state (DOS) diagrams were extracted. Finally, the applicability of BNNTs/Al(N) both as a medium for storage and gas sensor for methane detection were confirmed.
机译：利用密度泛函理论（DFT）方法研究了铝掺杂（Al掺杂）之字形单壁氮化硼纳米管BNNTs / Al内部和外部甲烷（CH_4）的吸附。研究了Al原子取代的BNNT原子的直径和类型对CH_4吸附性能的影响。我们的结果表明，与原始的BNNTs相比，用Al，BNNT / Al（B）取代B原子和用Al，BNNT / Al（N）取代N原子可以显着提高CH_4在BNNTs上的结合能。更加优越。 CH_4在BNNTs / Al（N）和BNNTs / Al（B）上最稳定构型的平均结合能分别约为-26.12和-16.53 kJ mol〜（-1），这对于物理吸附而言是典型的，并且合适用于技术应用。结果表明，虽然BNNT / Al（N或B）-CH_4配合物的几何形状是由弱静电力决定的，但结合能主要由分散力决定。对于所有配合物，均提取了能隙，自然键轨道（NBO）分析，偶极矩，自然电荷和状态密度（DOS）图。最后，确定了BNNTs / Al（N）作为存储介质和气体传感器用于甲烷检测的适用性。

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