碳化钼MXenes作为选择性化学战剂的高效纳米传感器
Molybdenum Carbide MXenes as Efficient Nanosensors Towards Selected Chemical Warfare Agents
摘要：
在诸如国防、化学传感、医疗保健和安全环境监测单元等各个领域中，对快速、可靠、廉价、非侵入性、灵敏和紧凑的低功耗传感器的需求一直在萌芽。特别是，化学战剂（CWA）的有效检测对于人类的安全和保障非常重要。受此启发，我们探索了碳化钼MXene（Mo 2CTx; Tx= O，F，S）作为在水和非水介质中对所选CWAs（如砷化氢（AsH 3），芥子气（C4 H8 Cl 2S），氯化氰（NCCl）和光气（COCl 2））的有效传感器。我们的van der Waals校正的密度泛函理论（DFT）计算表明，CWA与Mo 2CF 2和Mo 2CS 2单层膜在强化学吸附下结合，结合能在-2.33至-4.05 eV的范围内，而Mo 2CO 2导致相对较弱的结合，为-0.29至-0.58 eV。我们进一步报告的变化的电子性质，静电势和功函数的Mo 2CTx吸附的CWAs，这验证了一个有效的传感机制。采用统计热力学分析方法研究了Mo_2CTx在不同温度和压力下的传感特性。我们相信，我们的研究结果将为一类创新的低成本可重复使用的传感器铺平道路，用于敏感和选择性地检测空气和水介质中的剧毒化学武器。
英文摘要：
There has been budding demand for the fast, reliable, inexpensive, non-invasive, sensitive, and compact sensors with low power consumption in various fields, such as defence, chemical sensing, health care, and safe environment monitoring units. Particularly, an efficient detection of chemical warfare agents (CWAs) is of great importance for the safety and security of the humans. Inspired by this, we explored molybdenum carbide MXenes (Mo2CTx; Tx= O, F, S) as efficient sensors towards selected CWAs, such as arsine (AsH3), mustard gas (C4H8Cl2S), cyanogen chloride (NCCl), and phosgene (COCl2) both in aqueous and non-aqueous mediums. Our van der Waals corrected density functional theory (DFT) calculations reveal that the CWAs bind with Mo2CF2, and Mo2CS2 monolayers under strong chemisorption with binding energies in the range of -2.33 to -4.05 eV, whereas Mo2CO2 results in comparatively weak bindings of -0.29 to -0.58 eV. We further report the variations in the electronic properties, electrostatic potentials and work functions of Mo2CTx upon the adsorption of CWAs, which authenticate an efficient sensing mechanism. Statistical thermodynamic analysis is applied to explore the sensing properties of Mo2CTx at various of temperatures and pressures. We believe that our findings will pave the way to an innovative class of low-cost reusable sensors for the sensitive and selective detection of highly toxic CWAs in air as well as in aqueous media.
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