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Arsenene, a new group‐V two‐dimensional (2D) semiconducting material beyond phosphorene and antimonene, has recently gained an increasing attention owning to its various interesting properties which can be altered or intentionally functionalized by chemical reactions with various molecules. This work provides a systematic study on the interactions of arsenene with the small molecules, including H 2 , NH 3 , O 2 , H 2 O, NO, and NO 2 . It is predicted that O 2 , H 2 O, NO, and NO 2  are strong acceptors, while NH 3  serves as a donor. Importantly, it is shown a negligible charge transfer between H 2  and arsenene which is ten times lower than that between H 2  and phosphorene and about thousand times lower than that between H 2  and InSe and antimonene. The calculated energy barrier for O 2  splitting on arsenene is found to be as low as 0.67 eV. Thus, pristine arsenene may easily oxidize in ambient conditions as other group V 2D materials. On the other hand, the acceptor role of H 2 O on arsenene, similarly to the cases of antimonene and InSe, may help to prevent the proton transfer between H 2 O and O− species by forming acids, which suppresses further structural degradation of arsenene. The structural decomposition of the 2D layers upon interaction with the environment may be avoided due to the acceptor role of H 2 O molecules as the study predicts from the comparison of common group V 2D materials. However, the protection for arsenene is still required due to its strong interaction with other small environmental molecules. The present work renders the possible ways to protect arsenene from structure degradation and to modulate its electronic properties, which is useful for the material synthesis, storage and applications.

chemphyschem

A First‐Principles Study on the Adsorption of Small Molecules on Arsenene: Comparison of Oxidation Kinetics in Arsenene, Antimonene, Phosphorene, and InSe