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Single-layer graphdiyne-covered Pt(111) surface: improved catalysis confined under two-dimensional overlayer

Research Paper
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Abstract

In recent years, two-dimensional confined catalysis, i.e., the enhanced catalytic reactions in confined space 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 on Pt(111) surface. Density functional theory calculations revealed the superiority of graphdiyne overlayer originates 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 of two-dimensional confined catalysis.

Graphical abstract

Keywords

Graphdiyne Two-dimensional cover Confined catalysis Nanostructured catalysts Modeling and simulation 

Notes

Funding

This work was supported by the National Natural Science Foundation of China (Grant No. 11304239), the Fundamental Research Funds for the Central Universities (No. JB180513), and the 111 Project (B17035).

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.

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Authors and Affiliations

  1. 1.Department of Applied Physics, School of Physics and Optoelectronic EngineeringXidian UniversityXi’anChina

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