Stability of subnanometer MoS wires under a realistic environment

Abstract

The interactionof small moleculeswith low-dimensionalstructuresplays amajor role in many importantpracticalprocessessuch as metal hydride formation,energystorage systems,and catalysis.In this work, we carried out first-principlesdensity functionaltheory calculationsof hydrogenand oxygen adsorptionas well as their diffusiononsubnanometerMoS nanowires.The nanowiresare robust against adsorptionof hydrogen.Onthe other hand, interactionwith oxygen shows that the nanowirescan oxidize with a smallbarrier (0.20 eV). In addition,our findingsindicate that the interactionwith hydrogenoroxygen does not modify the metallic characterof the nanowire.The calculationsalso showthat the singlet state is the most stable for 2O adsorbedon the MoS nanowire.Such resultsopenthepathforunderstandingthebehaviorofMoSnanowiresunderarealisticenvironment