Abstract It is significative to develop a promising material to efficiently remove poisonous NOx (NO and NO2) gases for environmental conservation. In this work, the density functional theory (DFT) calculations were performed to investigate the adsorption characteristics of seven toxic gases, including CO, H2S, HCN, NH3, NO, NO2 and SO2, on yttrium and three nitrogen co-decorated graphene (YN3G), and their electronic, magnetic properties and work function were also discussed. The results show that the YN3G has high stability and exhibits a certain metallic feature. The calculated adsorption energies are −2.72 ∼ − 0.71 eV for those gases and thus they can be stably chemisorbed on YN3G. Partial density of states analysis indicates there are strong hybridization between gases, Y-4d and three nitrogen doped graphene (N3G), which can be further illustrated by the analysis of charge transfer and charge density difference. In addition, obvious change has taken place for the magnetism of YN3G after the NO and NO2 adsorptions. Also, the work functions are apparently increased after NOx adsorption compared with the pristine YN3G. Therefore, YN3G with excellent capture capacity and sensor ability can be a promising candidate for NOx detection and removal. Our results demonstrate that rare earth doped graphene can also be the family of gas sensor.

中文翻译：

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深入了解稀土钇和氮共装饰的石墨烯作为一种有前途的 NO 检测材料

摘要 开发一种有前景的材料来有效去除有毒的NOx（NO和NO2）气体对环境保护具有重要意义。在这项工作中，通过密度泛函理论 (DFT) 计算，研究了七种有毒气体，包括 CO、H2S、HCN、NH3、NO、NO2 和 SO2，在钇和三氮共修饰石墨烯 (YN3G) 上的吸附特性。 )，并讨论了它们的电子、磁性和功函数。结果表明，YN3G具有较高的稳定性并表现出一定的金属特性。这些气体的计算吸附能为-2.72 ∼ - 0.71 eV，因此它们可以稳定地化学吸附在 YN3G 上。偏态密度分析表明气体、Y-4d 和三氮掺杂石墨烯 (N3G) 之间存在强杂化，这可以通过电荷转移和电荷密度差异的分析进一步说明。此外，NO和NO2吸附后YN3G的磁性也发生了明显变化。此外，与原始 YN3G 相比，NOx 吸附后功函数明显增加。因此，具有优异捕获能力和传感器能力的 YN3G 可以成为 NOx 检测和去除的有希望的候选者。我们的结果表明，稀土掺杂的石墨烯也可以是气体传感器的家族。YN3G 具有出色的捕获能力和传感器能力，可以成为 NOx 检测和去除的有希望的候选者。我们的结果表明，稀土掺杂的石墨烯也可以是气体传感器的家族。YN3G 具有出色的捕获能力和传感器能力，可以成为 NOx 检测和去除的有希望的候选者。我们的结果表明，稀土掺杂的石墨烯也可以是气体传感器的家族。