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

Abstract

Antimonene, a new group-VA 2D semiconducting material beyond phosphorene, was recently synthesized through various approaches and was shown to exhibit a good structural integrity in ambient conditions and various interesting properties. In this work, we perform systematical first-principles investigations on the interactions of antimonene with the small molecules CO, NO, NO2, H2O, O2, NH3 and 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 to antimonene with the amount of charge transfer being ten times that of H2 on phosphorene. The interaction of the O2 molecule with antimonene is much stronger than that with phosphorene. Surprisingly, the kinetic barrier for the splitting of the O2 molecule on antimonene is low (~0.40 eV), suggesting that pristine antimonene may undergo oxidation in ambient conditions, especially at elevated temperatures. Fortunately, the acceptor role of H2O on antimonene, opposite to a donor role in phosphorene, helps to suppress further structural degradation of the oxidized antimonene by preventing the proton transfer between water molecules and oxygen species to form acids.

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Cited by in corpus (10)

• Strain Engineering of Antimonene by a First-principles Study: Mechanical and Electronic Properties
• Environmental Stability of Bismuthene: Oxidation Mechanism and Structural Stability of 2D Pnictogens
• A First-Principles Study on the Adsorption of Small Molecules on Arsenene: Comparison of Oxidation Kinetics in Arsenene, Antimonene, Phosphorene and InSe
• Two-Dimensional Antimony Oxide
• Oxygen Deficient α-MoO3 with Promoted Adsorption and State-Quenching of H2O for Gas Sensor: A DFT Study
• Ultrafast diffusive cross-sheet motion of lithium through antimonene with a 2+1 dimensional kinetics
• Substrate suppression of oxidation process in pnictogen monolayers
• Electronic Properties and Interlayer Interactions in Antimony Oxide Homo- and Heterobilayers
• Gas adsorption effects on electronic and magnetic properties of triangular graphene antidot lattices
• 2D Black Phosphorus Carbide: Rippling and Formation of Nanotubes