Detection of nitrobenzene in pristine and metal decorated 2D dichalcogenide VSe2: Perspectives from density functional theory

An efficient and reversible sensor for detecting nitrobenzene (NB) is the need of the hour due to its high toxicity and hazardous properties. We explore the transition metal (TM) decorated 1T VSe2 (where TM = Ag, Au, Pd and Ti) for its capability to sense NB by First Principles investigations. The underlying mechanisms for the interaction of TM on VSe2 and subsequently, NB on TM decorated VSe2 are investigated by studying the respective orbital interactions, thedensity of states analysis, and charge transfer studies. Practical feasibilities of the system concerning stability and potency for rapid recovery have also been explored by ab initio Molecular Dynamics simulations and recovery time calculations. Metals got bonded on VSe2 due to charge transfer from metal to VSe2. The adsorption of NB on VSe2 and metal doped VSe2 is due to charge gain by the NB molecules. From the adsorption energy and charge transfer analysis, we predict that Pd decorated VSe2 is the best systemamong the four metals on VSe2 considered. Pd is bonded strongly on VSe2 with abinding energy of -2.5 eV, and the VSe2+Pd system is stable at room temperature, as seen from Ab-initio MD simulations. NB is adsorbed on VSe2+Pd with suitable adsorption energy of -0.77 eV due to charge transfer of 0.17e from Pd 4d orbitals to 2p orbitals of O atoms of NB. From our extensive Density Functional Theory analysis, we firmly believe that Pd decorated VSe2 is a promising NB sensing material that may be fabricated experimentally.

Automated summary

This study investigates the feasibility of using transition metal decorated VSe2 as a sensor for detecting nitrobenzene. The results suggest that Pd decorated VSe2 is the most promising sensing material among the four metals considered.