Abstract

We computationally investigated the reactivity and sensitivity of a graphyne-like boron nitride nanosheet (yne-BN) toward the CO and NO gases. Our calculations showed that the CO and NO gases mainly adsorb on the boron atom of –B=N– linkages, releasing energies of 51.8 and 39.7 kJ/mol, respectively. The yne-BN electronic properties did not sensibly change by the CO gas adsorption, but the NO gas largely stabilized its LUMO level and significantly increased the electrical conductivity. This is explained based on the different electronic structure of the CO and NO molecules. Also, by the NO adsorption, the work function (Φ) of yne-BN was considerably reduced from 5.59 to 4.70 eV, changing the field emission electron current which can help to detect this gas. A short recovery time about 0.9 μs was predicted for the NO desorption. By increasing the NO concentration, the HOMO–LUMO gap of yne-BN more decreases, more increasing the electrical conductivity. We concluded that the yne-BN sheet is a promising electronic or Φ-type sensor for the selective detection of NO gas at the presence of CO gas.

Graphic abstract

中文翻译：

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yne -BN单层膜在选择性检测NO和CO气体中的潜在应用的计算研究

摘要

我们计算研究了graphyne状氮化硼纳米片的反应性和灵敏度（炔-BN）朝向CO和NO气体。我们的计算表明，CO和NO气体主要吸附在–B = N–键的硼原子上，释放的能量分别为51.8和39.7 kJ / mol。所述炔-BN电子性质没有明显地由CO气体吸附改变，但NO气体大体稳定其LUMO能级和显著增加导电性。这是基于CO和NO分子的不同电子结构来解释的。此外，通过NO吸附，yne的功函数（Φ）-BN从5.59 eV大大降低到4.70 eV，改变了场发射电子电流，可以帮助检测这种气体。预计NO解吸的恢复时间约为0.9μs。通过增加NO的浓度，的HOMO-LUMO间隙炔-BN更减小，更增加了导电性。我们的结论是，炔-BN片是有前途的电子或Φ型传感器，用于NO气体中的CO气体的存在下，选择性检测。

图形摘要