Nitrobenzene sensing in pristine and metal doped 2D dichalcogenide MoS2: Insights from density functional theory investigations

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 (300 K) 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.

Automated summary

The study used Density Functional Theory simulations to investigate the sensing properties of various materials for nitrobenzene, suggesting that Ti-doped MoS2 is a potential nanomaterial for NB sensing applications.