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Two-Dimensional Metal-Organic Frameworks Simultaneously Achieving High Activity and Selectivity toward H2O2
Hao Ren1, Ruisheng Dong1, Jinbo Sun2
1Shandong Key Laboratory of Intelligent Energy Materials, School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao266580, Shandong, China.
Langmuir : the ACS Journal of Surfaces and Colloids
|August 11, 2026
Summary
We discovered novel 2D metal-organic frameworks (MOFs) for efficient electrochemical hydrogen peroxide (H2O2) production. Cu3(C6N3H3S3)2 shows excellent activity and selectivity for the two-electron oxygen reduction reaction (2e- ORR).
Area of Science:
- Materials Science
- Electrochemistry
- Catalysis
Background:
- Direct electrochemical production of hydrogen peroxide (H2O2) via a two-electron (2e-) oxygen reduction reaction (ORR) is an efficient on-site method.
- Achieving high catalytic selectivity and activity simultaneously for 2e- ORR is challenging due to intermediate adsorption free energy scaling relationships.
Purpose of the Study:
- To systematically investigate the stability, catalytic selectivity, and activity of two-dimensional (2D) metal-organic frameworks (MOFs) for 2e- ORR in acidic media.
- To identify promising MOF candidates for efficient H2O2 generation.
Main Methods:
- First-principles calculations were employed to study a series of 2D MOFs, M3(C6X3Y3)2, with various metal centers (M) and organic linkers (X, Y).
- Evaluated stability, catalytic selectivity, and activity for the 2e- ORR.
- Analyzed adsorption energies of reaction intermediates and electronic structures.
Main Results:
- Three out of 56 investigated monolayer M3(C6X3Y3)2 structures exhibited both high activity and selectivity for 2e- ORR.
- Noble-metal-free Cu3(C6N3H3S3)2 demonstrated superior H2O2 generation activity with a limiting potential of 0.65 V (0.05 V overpotential).
- Modest OOH* binding on these MOFs leads to altered scaling relations, enabling simultaneous high activity and selectivity, unlike traditional metal surfaces.
Conclusions:
- The study identifies specific 2D MOFs, particularly Cu3(C6N3H3S3)2, as highly effective catalysts for electrochemical H2O2 production.
- The findings advance the understanding of catalytic mechanisms in 2D MOFs for 2e- ORR.
- This work paves the way for the application of M3(C6X3Y3)2 and related 2D MOFs in efficient on-site H2O2 generation.
