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Issue 37, 2020
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Unraveling the mechanisms of S-doped carbon nitride for photocatalytic oxygen reduction to H2O2

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Abstract

An in-depth understanding of the microscopic reaction mechanism on a nonmetal-doped catalytic system at the atomic level is one of the critical approaches to developing new efficient catalysts. Herein, the effects of S-doping on melon-based carbon nitride (CN) for the photocatalytic selective oxygen reduction reaction (ORR) have been comprehensively investigated by first-principles calculations. The configurations, electronic properties, optical properties, and the reaction performance of the S-doped melon-based CN have been studied and discussed. The results demonstrate that the decoration with S atoms exhibited substantial effects, involving the redistribution of the charge density and tuning of the bandgap, which promote the photocatalytic selective ORR activity. Accordingly, O2 is activated on the S-doped system with about 0.4 e of charge obtained from catalytic surfaces, leading to the thermodynamically feasible H2O2 and H2O formation, which is in good agreement with the experimental results. Our results provide theoretical insights into the design and development of polymeric carbon nitride (PCN) as well as other metal-free photocatalysts for the selective ORR.

Graphical abstract: Unraveling the mechanisms of S-doped carbon nitride for photocatalytic oxygen reduction to H2O2

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Article information


Submitted
02 Jul 2020
Accepted
04 Sep 2020
First published
05 Sep 2020

Phys. Chem. Chem. Phys., 2020,22, 21099-21107
Article type
Paper

Unraveling the mechanisms of S-doped carbon nitride for photocatalytic oxygen reduction to H2O2

Y. Tong, C. Wei, Y. Li, Y. Zhang and W. Lin, Phys. Chem. Chem. Phys., 2020, 22, 21099
DOI: 10.1039/D0CP03533E

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