Water Splitting for Hydrogen and Hydrogen Peroxide Co-Production by Carbon-Based Photocatalyst with Two Types Active Sites

Tiwei He; Hongchao Tang; Jiaxuan Wang; Hui Huang; Tao Cheng; Yang Liu; Zhenhui Kang

doi:10.1002/smll.202510841

Water Splitting for Hydrogen and Hydrogen Peroxide Co-Production by Carbon-Based Photocatalyst with Two Types Active Sites

Tiwei He
, Hongchao Tang
, Jiaxuan Wang
, Hui Huang^*
, Tao Cheng^*
, Yang Liu^*
, Zhenhui Kang^*

^*Corresponding author for this work

Department of Chemistry

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

1 Citation (Scopus)

Abstract

The simultaneous photocatalytic production of hydrogen (H₂) and hydrogen peroxide (H₂O₂) from water is highly desirable for its valuable products and simple separation, yet it remains a formidable challenge. Here, a new carbon-based photocatalyst is reported that exhibits photocatalytic activity for the co-production of H₂ and H₂O₂ from water splitting. The optimal catalyst, designated EA-Ni₃, contains two types of active sites, namely, the conjugated carbonyl oxygen group coordinated with the Nickel (Ni) atom (O_α site) and the pure conjugated carbonyl oxygen group (O_β site). It achieves production rates of 20.3 µmol g⁻¹ h⁻¹ for H₂ and 1606.3 µmol g⁻¹ h⁻¹ for H₂O₂ under ambient conditions without any sacrificial agents. Through electrochemical tests, in situ characterization, and theoretical calculations, it has been elucidated that the O_β site acts as a cascade reaction site for the two-electron water oxidation reaction (2e⁻ WOR) and the oxygen reduction reaction (ORR) to produce H₂O₂. For the O_α site, the Ni atom alters the charge density on the carbonyl oxygen, enabling the O_α site to serve as a cascade reaction site for the four-electron water oxidation reaction (4e⁻ WOR) O₂ © 2025 Wiley-VCH GmbH production alongside H₂ evolution. © 2025 Wiley-VCH GmbH.

Original language	English
Article number	e10841
Journal	Small
Volume	21
Issue number	49
Online published	22 Oct 2025
DOIs	https://doi.org/10.1002/smll.202510841
Publication status	Published - 10 Dec 2025

Funding

This work is supported by National Key R&D Program of China (2024YFA1509300), National Natural Science Foundation of China (52272043, 52271223, 52472049, 52202107), The Science and Technology Development Fund, Macau SAR (0009/2022/ITP), State Key Laboratory of Catalysis (2024SKL\u2010A\u2010014), Shenzhen Science and Technology Plan Project (Collaborative Innovation Special Project, SGDX20220530111203019), Collaborative Innovation Center of Suzhou Nano Science & Technology, the 111 Project, Suzhou Key Laboratory of Functional Nano & Soft Materials, and Suzhou Key Laboratory of Advanced Photonic Materials (Grant SZS2023010).

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Research Keywords

active site design
carbon-based photocatalyst
H2 and H2O2 co-production
oxygen active sites
water splitting

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title = "Water Splitting for Hydrogen and Hydrogen Peroxide Co-Production by Carbon-Based Photocatalyst with Two Types Active Sites",

abstract = "The simultaneous photocatalytic production of hydrogen (H2) and hydrogen peroxide (H2O2) from water is highly desirable for its valuable products and simple separation, yet it remains a formidable challenge. Here, a new carbon-based photocatalyst is reported that exhibits photocatalytic activity for the co-production of H2 and H2O2 from water splitting. The optimal catalyst, designated EA-Ni3, contains two types of active sites, namely, the conjugated carbonyl oxygen group coordinated with the Nickel (Ni) atom (Oα site) and the pure conjugated carbonyl oxygen group (Oβ site). It achieves production rates of 20.3 µmol g−1 h−1 for H2 and 1606.3 µmol g−1 h−1 for H2O2 under ambient conditions without any sacrificial agents. Through electrochemical tests, in situ characterization, and theoretical calculations, it has been elucidated that the Oβ site acts as a cascade reaction site for the two-electron water oxidation reaction (2e− WOR) and the oxygen reduction reaction (ORR) to produce H2O2. For the Oα site, the Ni atom alters the charge density on the carbonyl oxygen, enabling the Oα site to serve as a cascade reaction site for the four-electron water oxidation reaction (4e− WOR) O2 {\textcopyright} 2025 Wiley-VCH GmbH production alongside H2 evolution. {\textcopyright} 2025 Wiley-VCH GmbH.",

keywords = "active site design, carbon-based photocatalyst, H2 and H2O2 co-production, oxygen active sites, water splitting",

author = "Tiwei He and Hongchao Tang and Jiaxuan Wang and Hui Huang and Tao Cheng and Yang Liu and Zhenhui Kang",

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T1 - Water Splitting for Hydrogen and Hydrogen Peroxide Co-Production by Carbon-Based Photocatalyst with Two Types Active Sites

AU - He, Tiwei

AU - Tang, Hongchao

AU - Wang, Jiaxuan

AU - Huang, Hui

AU - Cheng, Tao

AU - Liu, Yang

AU - Kang, Zhenhui

PY - 2025/12/10

Y1 - 2025/12/10

N2 - The simultaneous photocatalytic production of hydrogen (H2) and hydrogen peroxide (H2O2) from water is highly desirable for its valuable products and simple separation, yet it remains a formidable challenge. Here, a new carbon-based photocatalyst is reported that exhibits photocatalytic activity for the co-production of H2 and H2O2 from water splitting. The optimal catalyst, designated EA-Ni3, contains two types of active sites, namely, the conjugated carbonyl oxygen group coordinated with the Nickel (Ni) atom (Oα site) and the pure conjugated carbonyl oxygen group (Oβ site). It achieves production rates of 20.3 µmol g−1 h−1 for H2 and 1606.3 µmol g−1 h−1 for H2O2 under ambient conditions without any sacrificial agents. Through electrochemical tests, in situ characterization, and theoretical calculations, it has been elucidated that the Oβ site acts as a cascade reaction site for the two-electron water oxidation reaction (2e− WOR) and the oxygen reduction reaction (ORR) to produce H2O2. For the Oα site, the Ni atom alters the charge density on the carbonyl oxygen, enabling the Oα site to serve as a cascade reaction site for the four-electron water oxidation reaction (4e− WOR) O2 © 2025 Wiley-VCH GmbH production alongside H2 evolution. © 2025 Wiley-VCH GmbH.

AB - The simultaneous photocatalytic production of hydrogen (H2) and hydrogen peroxide (H2O2) from water is highly desirable for its valuable products and simple separation, yet it remains a formidable challenge. Here, a new carbon-based photocatalyst is reported that exhibits photocatalytic activity for the co-production of H2 and H2O2 from water splitting. The optimal catalyst, designated EA-Ni3, contains two types of active sites, namely, the conjugated carbonyl oxygen group coordinated with the Nickel (Ni) atom (Oα site) and the pure conjugated carbonyl oxygen group (Oβ site). It achieves production rates of 20.3 µmol g−1 h−1 for H2 and 1606.3 µmol g−1 h−1 for H2O2 under ambient conditions without any sacrificial agents. Through electrochemical tests, in situ characterization, and theoretical calculations, it has been elucidated that the Oβ site acts as a cascade reaction site for the two-electron water oxidation reaction (2e− WOR) and the oxygen reduction reaction (ORR) to produce H2O2. For the Oα site, the Ni atom alters the charge density on the carbonyl oxygen, enabling the Oα site to serve as a cascade reaction site for the four-electron water oxidation reaction (4e− WOR) O2 © 2025 Wiley-VCH GmbH production alongside H2 evolution. © 2025 Wiley-VCH GmbH.

KW - active site design

KW - carbon-based photocatalyst

KW - H2 and H2O2 co-production

KW - oxygen active sites

KW - water splitting

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U2 - 10.1002/smll.202510841

DO - 10.1002/smll.202510841

M3 - RGC 21 - Publication in refereed journal

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VL - 21

JO - Small

JF - Small

IS - 49

M1 - e10841

ER -

Water Splitting for Hydrogen and Hydrogen Peroxide Co-Production by Carbon-Based Photocatalyst with Two Types Active Sites

Abstract

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