Motivated by the huge potential for two-dimensional materials in gas sensors, the adsorption behavior of gas molecules on the surface of penta-BP₅ is investigated by first principles calculations. Results show that CO and CO₂ have slight influence on the electronic property of penta-BP₅ and the charge transfers are small, revealing that penta-BP₅ is not suitable for detecting these two gases. However, penta-BP₅ is sensitive to CH₂O, SO₂, O₂ and NO because that considerable adsorption energies and charge transfers can be found in the adsorption systems, indicating that penta-BP₅ could be a potential sensing material for detecting these gases.

中文翻译：

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二维penta-BP _5的气敏特性：第一性原理研究

由于气体传感器中二维材料的巨大潜力，通过第一性原理计算研究了五分子BP ₅表面上气体分子的吸附行为。结果表明，CO和CO ₂对五溴联苯醚₅的电子性能影响很小，电荷转移很小，这表明五溴联苯醚₅不适合检测这两种气体。但是，penta-BP ₅对CH ₂ O，SO ₂，O ₂和NO敏感，因为可以在吸附系统中发现大量的吸附能和电荷转移，这表明penta-BP ₅ 可能是检测这些气体的潜在传感材料。