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Antimonene, a new group-VA 2D semiconducting material beyond phosphorene, wasrecently synthesized through various approaches and was shown to exhibit a goodstructural integrity in ambient conditions and various interesting properties.In this work, we perform systematical first-principles investigations on theinteractions of antimonene with the small molecules CO, NO, NO2, H2O, O2, NH3and H2. It is found that NO, NO2, H2O, O2, and NH3 serve as charge acceptors,while CO shows a negligible charge transfer. H2 acts as a charge donor toantimonene with the amount of charge transfer being ten times that of H2 onphosphorene. The interaction of the O2 molecule with antimonene is muchstronger than that with phosphorene. Surprisingly, the kinetic barrier for thesplitting of the O2 molecule on antimonene is low (~0.40 eV), suggesting thatpristine antimonene may undergo oxidation in ambient conditions, especially atelevated temperatures. Fortunately, the acceptor role of H2O on antimonene,opposite to a donor role in phosphorene, helps to suppress further structuraldegradation of the oxidized antimonene by preventing the proton transferbetween water molecules and oxygen species to form acids.

A First-Principles Study on the Adsorption of Small Molecules on Antimonene: Oxidation Tendency and Stability