Nitrogen Doped Graphene Quantum Dots as Possible Substrates to Stabilize Planar Conformer of Au 20 Over its Tetrahedral Conformer: A Systematic DFT Study

TL;DR

This study demonstrates through DFT calculations that nitrogen-doped graphene quantum dots can stabilize the catalytically active planar Au20 structure over its tetrahedral form, offering a simpler alternative to traditional substrates.

Contribution

The paper introduces a novel method using N-GQDs to stabilize the planar Au20 structure, bypassing traditional transition metal oxide substrates.

Findings

N-GQDs can stabilize the planar Au20 structure.

The method offers a simpler alternative to traditional substrates.

Potential for experimental realization and industrial applications.

Abstract

Utilizing the strengths of nitrogen doped graphene quantum dot (N-GQD) as a substrate, here in, we have shown that one can stabilize the catalytically more active planar Au 20 (P-Au 20 ) compared to the thermodynamically more stable tetrahedral structure (T-Au 20 ) on an N-GQD. Clearly, this simple route avoids the usage of traditional transition metal oxide substrates which have been suggested and used for stabilizing the planar structure for a long time. Considering the experimental success in the synthesis of N-GQDs and in the stabilization of Au nanoparticles on N-doped graphene, we expect our proposed method to stabilize planar structure will be realized experimentally and will be useful for industrial level applications.