It has been computationally predicted and recently verified experimentally that pristine graphene can efficiently catalyze inversion and rotation processes. Here we extend the concept of catalysis by pristine 2D materials to other 2D materials with different electronic structures and chemical compositions than graphene, namely hexagonal boron-nitride (h-BN) and graphane. Using double-hybrid density functional theory calculations, we show that these 2D materials can achieve significant catalytic enhancements of the bowl-to-bowl inversion in corannulene and sumanene and the rotation about the C−C bond in biphenyls. A DFT-based energy decomposition analysis shows that this catalytic activity is mainly driven by dispersion and electrostatic forces. These findings enrich and expand the concept of catalysis by pristine 2D materials.

Extending the concept of catalysis by pristine 2D materials

ACS Spring Meeting 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.