Molecular Dynamics Simulation of ZrS₂ Oxidation

Among transition metal dichalcogenides (TMDCs) family, ZrS₂ is an important semiconductor and shows superior chemical catalytic properties and electrical properties especially with its 1T phase. ZrS₂ has been reported to be easily oxidized under native environment. Here, we perform large-scale reactive molecular dynamics simulations with optimized reactive force field to study the ZrS₂ oxidation. We present the initial oxidation events locally taking place on the ZrS₂surface, which results in surface defects that promote further oxidation. The final product of the thermal oxidation is also investigated. This work provides an atomic-level understanding for describing and controlling the oxidation of ZrS₂ as well as for synthesis of oxide and oxysulfide products.<br/><br/>Acknowledgement:<br/>Research supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, Neutron Scattering and Instrumentation Sciences program under Award DE-SC0023146.