In recent years, two-dimensional confined catalysis, i.e. the enhanced catalytic reactions in confined spaces between metal surface and two-dimensional overlayer, makes a hit and opens up a new way to enhance the performance of catalysts. In this work, graphdiyne overlayer was proposed as a more excellent material than graphene or hexagonal boron nitride for two-dimensional confined catalysis. Density functional theory calculations revealed the superiority of graphdiyne overlayer originated from the steric hindrance effect which increases the catalytic ability and lowers the reaction barriers. Moreover, with the big triangle holes as natural gas tunnels, graphdiyne possesses higher efficiency for the transit of gaseous reactants and products than graphene or hexagonal boron nitride. The results in this work would benefit future development two-dimensional confined catalysis.
Published in: "arXiv Material Science".