AI 中文总结
本研究通过第一性原理计算，发现碳调控的hBN-石墨烯合金（BNGr-2和BNGr-3）对多种有毒气体具有化学电阻、功函数和光学多模式传感能力，其中BNGr-2对Cl2、CO、CO2、HCN传感性能最佳，且气体在425 K下可完全脱附。
AI 中文摘要
紧凑、可靠且成本低廉的气体传感器已成为医疗行业、化学制造、食品质量监测、农业和工业安全领域安全管理中高度迫切的需求。危险气体排放需要通过快速响应和高灵敏度的传感设备进行控制和监测。采用基于密度泛函理论（DFT）的第一性原理研究，探究了Cl2、CO、CO2、NO、NO2和HCN气体分子在我们提出的由六方氮化硼（hBN）和石墨烯（Gr）组成的合金上的吸附行为。研究发现，由22%碳组成的合金（BNGr-2）在吸附能、电荷转移和带隙变化方面最适合传感Cl2、CO、CO2和HCN。然而，NO和NO2气体分子在充足的气体传感性能方面与33%碳比例的合金（BNGr-3）表现出更强的相互作用。NOx气体对吸附剂表现出最强的化学电阻灵敏度。其他气体也表现出显著的化学电阻灵敏度和独特的选择性比率，这将促进这些合金作为化学电阻传感器的应用。此外，这些系统显著的功函数变化（约20%）展示了其作为基于功函数的传感器的潜力。Cl2和NO2表现出强物理吸附，而其余气体为弱至中等物理吸附，导致极短的恢复时间（10^-1至10^-6秒）。此外，气体分析物系统观察到的独特吸收光谱突显了所提出合金作为光学气体传感器的潜力。温度变化表明，所有气体分子在425 K下均可从吸附剂BNGr-2上释放。这些发现表明hBN-Gr合金是污染审计中很有前景的气体传感器。
英文摘要
Compact, reliable, and cost-effective gas sensors have become a highly demanding subject for safety management in the medical sector, chemical manufacturing, food quality monitoring, agriculture, and industrial safety. Hazardous gas emissions need to be controlled and monitored with fast-responsive and highly sensitive sensing devices. A first-principles study employing density functional theory (DFT) was used to investigate the adsorption behavior of Cl2, CO, CO2, NO, NO2, and HCN gas molecules with our proposed alloys, which consisted of hexagonal boron nitride (hBN) and graphene (Gr). The alloy consisting of 22% carbon (BNGr-2) was found to be most competent for sensing Cl2, CO, CO2, and HCN with sufficient adsorption energy, charge transfer, and bandgap alteration. However, NO and NO2 gas molecules showed more engagement with 33% carbon-proportioned alloy (BNGr-3) in terms of adequate gas sensing properties. NOx gases exhibited the most chemiresistive sensitivity towards the adsorbents. Other gases also showed significant chemiresistive sensitivity and distinct selectivity ratios, which would facilitate these alloys as chemiresistive sensors. Besides, noticeable work function variation (~20%) of these systems manifested potential as work function based sensors. Cl2 and NO2 showed strong physical adsorption, while the rest of the gases were weakly to moderately physisorbed, resulting in very short recovery times (10-1 ~ 10-6 seconds). Additionally, the distinctive absorption spectra observed for the gas analyte systems highlighted the potential of the proposed alloys as optical gas sensors. Temperature variation revealed that all gas molecules can be freed from the adsorbent BNGr-2 at 425 K. These findings imply hBN-Gr alloys as promising gas sensors for pollution auditing.
