Transition metal decorated VSe2 as promising catechol sensor: Insights from DFT simulations

As catechol (CC) is an industrial pollutant causing a health hazard, it is important to design for an efficient sensing device. Here, we investigate the possibility of using 2D VSe2 with transition metal (TM) decoration (TM = Pd, Ag, and Au) for effective sensing of CC by employing first principles simulations. The bonding mechanism of TM on VSe2 and interactions between CC and TM-decorated VSe2 have been investigated by the density of states, Bader charge, and the charge density distribution analysis. The TMs bind on VSe2 with the flow of charge from TM valence orbitals toward vacant orbitals of Se 4p, with significant binding energy. The binding of CC is due to the charge flow from O 2p orbitals of CC to TM-decorated VSe2. The clustering issues of TM have been addressed from diffusion energy barrier studies. The structural stability of substrate materials at ambient temperatures has been verified by ab-initio molecular dynamics simulations. CC binds with a binding energy of −0.949 eV to Pd-decorated VSe2 with a charge transfer of 0.0832 e from CC toward Pd. We strongly believe that Pd-decorated VSe2 is a highly promising material for CC sensing, and it may inspire experimental researchers to fabricate VSe2-based CC sensor devices.