Steering H2O2 lysis pathway for ROS generation in Prussian blue nanozymes via alkali cation doping

Guancheng Wang, Xiaoli Wei, Kaizheng Feng, Yunfei Wu, Haijiao Dong, Mingze Lu, Wei Du, Qianglong Fang, Ming-Gang Ju, Jing-Yuan Ma, Yali Jiang, Haoan Wu (), Ming Ma () and Yu Zhang ()
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Guancheng Wang: Southeast University
Xiaoli Wei: Southeast University
Kaizheng Feng: Southeast University
Yunfei Wu: Southeast University
Haijiao Dong: Nanjing Institute of Measurement and Testing Technology
Mingze Lu: Southeast University
Wei Du: Southeast University
Qianglong Fang: Southeast University
Ming-Gang Ju: Southeast University
Jing-Yuan Ma: Southeast University
Yali Jiang: The Friendship Hospital of Ili Kazakh Autonomous Prefecture, Ili & Jiangsu Joint Institute of Health
Haoan Wu: Southeast University
Ming Ma: Southeast University
Yu Zhang: Southeast University

Nature Communications, 2025, vol. 16, issue 1, 1-13

Abstract: Abstract Prussian blue nanoparticles (PBNPs) have emerged as versatile nanozymes with reactive oxygen species (ROS)-scavenging capabilities, predominantly applied in antioxidant therapies. In this work, we present a combined theoretical and experimental study demonstrating that modulating Fe coordination environments can fundamentally reconfigure PBNPs’ catalytic properties, enabling ROS generation and pro-oxidative functionality. Ab initio molecular dynamics revealed different H2O2 lysis mechanisms at Fe sites with varying coordination numbers: Low-coordinated center (FeN4) induced hydrogen atom transfer to form Fe=O species, while high-coordinated FeN5 generated ·OH radicals via H+-assisted homolysis under acidic conditions. Guided by calculations, Cs-doped PBNPs (Cs-PBs) with elevated coordination numbers were synthesized via alkali cation stoichiometric control, leveraging high distribution coefficient and low hydration energy of Cs+. Experimental results confirmed radical generation in Cs-PBs aligned with theoretical predictions. The size-optimized Cs-PBs demonstrated ultrahigh peroxidase-like activity (1182.26 U·mg-1) and outperformed ROS generating properties in both pollutant degradation and chemodynamic therapy. This work redefines PBNPs’ catalytic potential beyond conventional antioxidant roles, and lays the foundation for innovative environmental and therapeutic solutions.

Date: 2025
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DOI: 10.1038/s41467-025-64610-9

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