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 nitro - benzene 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.