In the relentless battle against bacterial drug resistance, scientists are turning to innovative materials and strategies to outsmart these microscopic foes. A recent study published in the Journal of Physics Energy (JPhys Energy), led by Xinyu Zhong from the University of Science and Technology Beijing, has made significant strides in this area by employing a dual-track high-throughput screening strategy to identify optimal metal-organic frameworks (MOFs) for generating reactive oxygen species (ROS), which are crucial for antibacterial applications.
Metal-organic frameworks, with their unique properties, have long been considered ideal catalysts for ROS generation. However, efficiently screening high-performance MOFs has remained a challenge until now. Zhong and his team combined density functional theory (DFT) and machine learning (ML) to predict and evaluate the ROS generation performance of MOFs. “This dual-track screening strategy allows us to quickly and accurately identify the most promising MOFs for further study,” Zhong explained.
The screening process considered several key criteria, including structural stability, pore size, adsorption capacity, open metal sites, O2 activation potential, and reaction pathway free energy simulations. From this rigorous process, two bimetallic MOFs emerged as optimal candidates: Cu–Ag-4,4′-bipyridine (Cu–Ag–MOF, Cu:Ag = 1:2) and Cu–Zn-2,5-dihydroxyterephthalic acid (Cu–Zn–MOF, Cu:Zn = 1:3).
Experimental results demonstrated the superior performance of Cu–Ag–MOF, achieving H2O2 yields of 7.79 mmol g−1 under light (60 min) and 3.03 mmol g−1 in darkness. Antibacterial tests showed a 99.9% sterilization rate after 30 min of illumination and 55.4% efficiency in darkness after 60 min. “The enhanced performance originates from bimetallic synergy that improves antibacterial capability and stability, enabling persistent ROS generation and continuous sterilization,” Zhong noted.
The implications of this research extend beyond the immediate antibacterial applications. The dual-track screening strategy developed by Zhong and his team establishes a transferable framework for designing multifunctional biomimetic catalytic materials. This could revolutionize the energy sector by enabling the development of more efficient and sustainable catalysts for various applications, from water treatment to energy storage.
As the world grapples with the challenges of drug-resistant bacteria and the need for sustainable energy solutions, this research offers a beacon of hope. By advancing our understanding of MOFs’ catalytic mechanisms and providing a robust screening strategy, Zhong and his team have paved the way for future developments in the field. The study, published in JPhys Energy (Journal of Physics Energy), is a testament to the power of interdisciplinary research and the potential of innovative materials to address global challenges.