Oxidation and hydrogenation of monolayer MoS2 with compositing agent under environmental exposure: The ReaxFF Mo/Ti/Au/O/S/H force field development and applications

An atomistic modeling tool is essential to an in-depth understanding upon surface reactions of transition metal dichalcogenides (TMDs), such as molybdenum disulfide (MoS 2 ), with the presence compositing agents, including Ti and Au, under different environmental exposures. We report a new ReaxFF reactive force field parameter set for Mo, Ti, O, S, H interactions. apply in series molecular dynamics (MD) simulations unravel impact dopant on oxidation/hydrogenation behaviors MoS surface. The simulation results reveal that, absence clusters, ruptured oxidized at elevated temperatures through process adsorption followed by dissociation O molecules during temperature ramp. When exposed molecules, hydrogenation most favored, oxidation, then hydroxylation. introduction clusters systems mitigates low or intermediate capturing /H locking O/H-related radicals inside clusters. However, OH − 3 + are emitted from environment rises, accelerating consequently observed ultra-high temperature. These findings indicate important but complex role dopants mitigating oxidation possible mechanisms revealed MD can give insight design resistant TMDs be useful optical, electronic, magnetic, catalytic, energy harvesting industries.