Nitrobenzene (NB) with chemical formula of C₆H₅NO₂, is a health hazard (e.g., eye damage, skin irritation, etc.) and a dangerous (explosive) industrial chemical. Thus, there is a need to develop efficient sensors for the purpose of NB detection. In this work, we have studied the nitrobenzene sensing properties of pristine molybdenum disulphide (MoS₂) and MoS₂ doped with transition metals [(TM) Ti, Ag or Pd] using state-of-the-art Density Functional Theory (DFT) simulations. The bonding and charge transfer mechanism of NB on pristine and metal doped MoS₂ have been presented through orbital interactions and Bader charge analysis. Our DFT study shows that Ti-doped MoS₂ is the most promising material for NB sensing among the three under study, on account of its favorable binding energy (BE) which arises due to appreciable charge transfer to O and N p orbitals of nitrobenzene from Ti d orbital. The structural integrity has been verified at room temperature (300K) by ab-initio Molecular Dynamics (MD) simulations. Based on our theoretical investigations, we suggest Ti doped MoS₂ to be a potential nanomaterial for NB-sensing applications.

化学式为C ₆ H ₅ NO _2的硝基苯（NB）对健康有害（例如，眼睛受伤，皮肤刺激等），并且是危险的（爆炸性）工业化学品。因此，需要开发用于NB检测的有效传感器。在这项工作中，我们已经研究了原始的二硫化钼（MOS硝基苯传感特性₂）和MoS ₂掺杂有过渡金属[（TM）钛，银或Pd]使用状态的最先进的密度泛函理论（DFT）模拟。通过轨道相互作用和Bader电荷分析，提出了NB在原始和金属掺杂的MoS ₂上的键合和电荷转移机理。我们的DFT研究表明，掺杂Ti的MoS ₂由于其良好的结合能（BE），这是被研究的三者中最有前途的NB感测材料，这是由于可观的电荷从Ti d轨道转移到硝基苯的O和N p轨道而产生的。结构完整性已在室温（300K）下通过从头算的分子动力学（MD）模拟进行了验证。根据我们的理论研究，我们建议掺Ti的MoS ₂是用于NB传感应用的潜在纳米材料。