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Hydrogen peroxide synthesis on porous graphitic carbon nitride using water as a hydrogen source

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Abstract

Using water as a hydrogen source is a promising strategy for alternative hydrogen peroxide (H2O2) synthesis. By a series of ab initio molecular dynamics (AIMD) simulations and reactive molecular dynamics (RxMD) calculations, fundamental details have been revealed regarding how liquid water interacts with oxygen on a metal-free carbon nitride catalyst, and the two-step reaction mechanism of H2O2 synthesis. Metal-free porous graphitic carbon nitride (g-C5N2) catalysts are also systematically screened by using a thermodynamics approach through the ab initio density functional theory (DFT) method. Key results include: (a) pristine g-C5N2 is most active to catalyze the H2O/O2 reaction and produce H2O2; (b) the adsorption and activation of water at unsaturated carbon sites of g-C5N2 are critical to initiate the H2O/O2 reaction, producing HOO* intermediates; (c) interfacial free water and adsorbed water at g-C5N2 form a synergetic proton transfer cluster to promote HOO* intermediates to form H2O2. To the best of our knowledge, this work presents long-needed theoretical details of direct H2O2 synthesis via the water/oxygen system, which can guide further optimization of carbon-based catalysts for oxygen reduction reactions.

Graphical abstract: Hydrogen peroxide synthesis on porous graphitic carbon nitride using water as a hydrogen source

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Publication details

The article was received on 26 Jul 2019, accepted on 24 Oct 2019 and first published on 28 Oct 2019


Article type: Paper
DOI: 10.1039/C9TA08103H
J. Mater. Chem. A, 2020, Advance Article

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    Hydrogen peroxide synthesis on porous graphitic carbon nitride using water as a hydrogen source

    Y. Cao, G. Zhou, X. Chen, Q. Qiao, C. Zhao, X. Sun, X. Zhong, G. Zhuang, S. Deng, Z. Wei, Z. Yao, L. Huang and J. Wang, J. Mater. Chem. A, 2020, Advance Article , DOI: 10.1039/C9TA08103H

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