# Tuning the Oxidative Activity of Single Atom Catalysts by Carbon Doping in Hexagonal Boron Nitride Supports

## TL;DR

This paper explores how carbon doping in boron nitride supports can enhance the performance of single-atom catalysts in activating oxygen.

## Contribution

The study reveals that carbon-doped boron nitride supports can improve the stability and O2 activation ability of single-atom catalysts.

## Key findings

- Singlet O2 adsorption is more effective for O–O bond activation than triplet O2.
- Ag@4C-BN and Au@6C-BN show good stability and enhanced O2 activation.
- Carbon doping increases the electron-donating ability of catalysts, improving O2 activation.

## Abstract

Single-atom catalysts (SACs) have gained significant attention due to their exceptional metal atom utilization efficiency and high catalytic activity. Using DFT calculations, single-atom metals (M = Ag, Au) on defective and carbon-doped h-BN supports (M@BN and M@nC-BN) are systematically investigated to elucidate the effects of C-doping concentration and configuration on their structural stability, and to explore their potential application in O2 activation. The results indicate the singlet O2 adsorbed configuration is more effective in activating the O–O bond than the triplet one. Ag@4C-BN and Au@6C-BN exhibit good stability comparable to their undoped counterparts. Compared to M@BN, the M@nC-BN surfaces, particularly M@4C-BN, exhibit significantly enhanced adsorption of singlet O2, accompanied by the most notable O–O bond elongation, indicating its superior capability for O2 activation. DOS and frontier orbital analysis reveals that C-doping upshifts the HOMO energy level of M@4C-BN, endowing the catalyst with a stronger electron-donating ability to O2 2π* and leading to efficient activation. This study provides a theoretical basis for the rational design and optimization of BN-based single-atom catalysts.