Department of Electric Power Engineering, North China Electric Power University, Baoding, Hebei, China.
Department of Business Administration, Chongqing Institute of Engineering, Chongqing, China.
J Mol Model. 2020 Sep 10;26(10):263. doi: 10.1007/s00894-020-04486-2.
Detection of NH at a trace level is nowadays of great importance. Here, we investigate the reactivity and sensitivity of a B borophene toward NH gas employing DFT calculations. The energetic results point out that the adsorption process strongly depends on the orientation of NH relative to the B sheet. An NH molecule preferentially interacts via its N-head with a B atom of the B with a change of enthalpy of - 90.5 kJ/mol at room temperature and 1 atm. Mulliken charges analysis results reveal that approximately 0.35 |e| transfers from NH to the B, leaving partially positive NH. We found that the B electronic properties are meaningfully sensitive to the NH gas, and it may be a sign of further usage of B as a potential NH gas sensor. The density of state analysis shows that the B gap is expressively decreased from 1.55 to 1.35 eV, increasing its electrical conductance.
如今，痕量 NH 的检测具有重要意义。在这里，我们使用 DFT 计算研究了 B 型硼烯对 NH 气体的反应性和灵敏度。能量结果表明，吸附过程强烈依赖于 NH 相对于 B 片的取向。NH 分子优先通过其 N 端与 B 原子相互作用，在室温（298 K）和 1 个标准大气压下，焓变为 -90.5 kJ/mol。Mulliken 电荷分析结果表明，NH 约有 0.35 |e|转移到 B 上，使 NH 部分带正电荷。我们发现，B 的电子性质对 NH 气体具有显著的敏感性，这可能是 B 作为潜在 NH 气体传感器进一步应用的标志。态密度分析表明，B 隙从 1.55 显著减小到 1.35 eV，增加了其电导率。
