Oral:First-Principles Study of Chlorination of 2D Monolayer

The environmental stability of 2D monolayers is crucial for their use in various technology-related fields, as these materials can degrade when exposed to gaseous elements in the environment, so minimizing these degrading effects is essential. This study investigates the interaction of chlorine with 2D monolayers, specifically graphene, silicene, phosphorene, and h-BN monolayer using van der Waals-corrected density functional theory. The results show molecular chlorine prefers physisorption while atomic chlorine prefers chemisorption when interacting with these monolayers. The nudged elastic band calculations show that molecular chlorine can undergo dissociative chemisorption on the buckled monolayers, silicene and phosphorene with a high energy barrier, while the planar monolayer, graphene and h-BN monolayer keep it in the physisorbed state. This contrasting response could be due to the weak π-bonds, which facilitate the dissociation on the buckled surface. Overall, the 2D materials are expected to be robust when exposed to either atomic or molecular chlorine, although non-planar monolayers may exhibit some susceptibility to chlorination.