Adsorption of phenol and hydrazine upon pristine and X-decorated (X = Sc, Ti, Cr and Mn) MoS2 monolayer

Abstract Using density functional theory (DFT), we present a theoretical investigation of phenol (C 6 H 5 OH) and hydrazine (N 2 H 4 ) on pristine and decorated MoS 2 monolayer. In our work, we first focus on the interactions between several metal atoms and MoS 2 monolayer and then choose the MoS 2 nanosheet decorated by Sc, Ti, Cr and Mn to be the substrate. Furthermore, the properties of phenol and N 2 H 4 on pure and X-doped (X = Sc, Ti, Cr and Mn) MoS 2 base materials are discussed in terms of adsorption energy, adsorption distance, charge transfer, charge density difference, HOMO and LUMO molecular orbitals and density of states (DOS). The results predict that the adsorption of phenol and hydrazine upon X-decorated MoS 2 monolayers are more favorable than the adsorption on isolated ones, which demonstrating that Sc, Ti, Cr and Mn doping help to improve the adsorption abilities. Calculations also show shorter adsorption distance and more charge transfer for Sc-, Ti-, Cr- and Mn-doped systems than the pristine one. The results confirm that X-doped MoS 2 monolayer can be used as effective and potential adsorbents for toxic phenol and hydrazine.