The adsorption, electronic, gas-sensing and capture properties of molecules (NO, H₂S, SO₂, NO₂, NH₃, N₂, CO, CH₄, CO₂, and H₂O) on the C₆N₇ monolayer were systematically studied to explore the possibilities of C₆N₇-based toxic gas sensor and scavenger by using first-principles methods. We found only NO, H₂S, and SO₂ are adsorbed on the monolayer with large adsorption energy (ranging of -0.853∼-0.931 eV), meanwhile the other molecules are all weakly physisorbed on the monolayer with E_ad of -0.193∼-0.547 eV. The NO and H₂S adsorption could remarkably affect the electronic properties and work function (Φ) of the C₆N₇ monolayer, indicating it is highly sensitive and selective towards NO and H₂S. The recovery time (τ) of NO and H₂S was predicted respectively to be 25 and 1.9 s at 350 K, while the τ of the other molecules was too short to make the sensor device be difficult to measure these gases. The C₆N₇ monolayer can be promising resistance-type (Φ-type) gas sensors for H₂S and NO detection at 350 K. However, the presence of humidity effects the gas sensing of C₆N₇-based resistance-type sensor, so that it should operate in a dry environment, but as Φ-type sensor can operate regardless of the existence of humidity and concentrations. In addition, the high adsorption capacity and desired recovery time of the C₆N₇ monolayer make it be an optimal scavenger for toxic gases.

_{分子（NO、H 2} S、SO ₂、NO ₂、NH ₃、N ₂、CO、CH ₄、CO ₂和H ₂ O）在C ₆ N上的吸附、电子、气敏和捕获特性利用第一性原理方法系统地研究了_{7个单分子层，探索了基于C 6} N ₇的有毒气体传感器和清除剂的可能性。我们只发现了 NO、H ₂ S 和 SO ₂以较大的吸附能（范围为-0.853∼-0.931 eV）吸附在单层上，同时其他分子均弱物理吸附在单层上，E _ad为-0.193∼-0.547 eV。NO和H _{2 S的吸附可以显着影响C 6} N ₇单分子层的电子性质和功函数（Φ），表明它对NO和H 2 S具有高度的敏感性和选择性。NO和H ₂ S的恢复时间（τ） H ₂ S 在 350 K 时被预测分别为 25 和 1.9 s，而其他分子的τ太短以至于传感器装置难以测量这些气体。C ₆ N₇单分子层可能是有前途的电阻型（Φ 型）气体传感器，用于 350 K 下的 H _{2 S 和 NO 检测。但是，湿度的存在会影响 C 6} N ₇基电阻型传感器的气体传感，因此它应该在干燥的环境中工作，但由于Φ型传感器可以不受湿度和浓度的影响而工作。此外，C ₆ N ₇单分子层的高吸附容量和理想的回收时间使其成为有毒气体的最佳清除剂。