Nerve agents are highly toxic chemical compounds that pose significant threats to human health and safety. Detecting and identifying these agents quickly is crucial for preventing their exposure and providing timely treatment. This study proposes the use of nanohybrids comprising crystalline octahedral molybdenum iodide cluster material supported on graphene (Mo@Graphene) as a novel sensing material for the detection of dimethyl methylphosphonate (DMMP), a simulant of sarin nerve agent. The electrical sensing performance towards different concentrations of DMMP and at room temperature demonstrated fast and sensitive responses to DMMP, with almost full recovery of the sensor baseline in a few minutes. The calibration curve obtained showed a linear relationship between the sensor response and DMMP concentration, enabling the estimation of the limit of detection (LOD) of 270 ppb. The robustness of the Mo@Graphene nanomaterial towards DMMP was assessed using various techniques, including Raman spectroscopy, X-ray diffraction and photoelectron spectroscopy. The binding energies (BEs) between DMMP and the supported Mo clusters determined by DFT calculations revealed H-bonding interactions involved in the sensing mechanism. The excellent sensing performance of the Mo@Graphene film, combined with its low power consumption and high stability, makes it a promising candidate for the detection of nerve agents and their simulants.

中文翻译：

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基于石墨烯的Mo6簇杂化物用于检测模拟神经毒剂DMMP

神经毒剂是剧毒化合物，对人类健康和安全构成重大威胁。快速检测和识别这些病原体对于防止其暴露并提供及时治疗至关重要。本研究提出使用由石墨烯支撑的结晶八面体碘化钼簇材料（Mo@Graphene）组成的纳米杂化物作为新型传感材料，用于检测沙林神经毒剂模拟物甲基膦酸二甲酯（DMMP）。在室温下对不同浓度 DMMP 的电传感性能表现出对 DMMP 的快速而灵敏的响应，在几分钟内传感器基线几乎完全恢复。获得的校准曲线显示传感器响应和 DMMP 浓度之间存在线性关系，从而可以估计检测限 (LOD) 为 270 ppb。使用拉曼光谱、X 射线衍射和光电子能谱等多种技术评估了 Mo@Graphene 纳米材料对 DMMP 的稳健性。通过 DFT 计算确定的 DMMP 和支持的 Mo 团簇之间的结合能 (BE) 揭示了传感机制中涉及的氢键相互作用。 Mo@Graphene薄膜优异的传感性能，加上其低功耗和高稳定性，使其成为检测神经毒剂及其模拟物的有希望的候选者。