Abstract
Highly efficient, economical and environmentally friendly materials are important and remain a challenge in the renewable energy conversion and storage technologies. The oxygen evolution reaction has been envisaged on a two-dimensional graphyne (GY) nanosheet based on density functional theory framework. Local electronic/chemical environment on GY surface is significantly influenced and can be controlled by doping foreign atoms with different formats, which will contribute to its improved catalytic performance. Henceforth, free energy change diagrams, Raman spectra, natural bond orbital charge density, charge density difference, and other data have been calculated and discussed. It is suggested that boron doping at edge sites on GY is the ideal candidate for high OER activity, which is efficient as carbon-based electrocatalysts for water splitting and metal-air batteries.
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