A Quantum Virtual Laboratory for Exploring Semiconductor Heterostructures Unlocks the Photocatalytic Destruction Potential of Per- and Polyfluoroalkyl Substances

• Published in: Journal of physical chemistry. C Vol. 129; no. 26; pp. 11927 - 11937
• Main Authors: Islam, Md Touhidul, Sadmani, A. H. M. Anwar, Chang, Ni-Bin
• Format: Journal Article
• Language: English
• Published: American Chemical Society 03.07.2025
• Subjects: C: Chemical and Catalytic Reactivity at Interfaces
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/acs.jpcc.5c01779

This study explores the potential of semiconductor heterostructures for the photocatalytic degradation of per- and polyfluoroalkyl substances (PFAS) under visible light. PFAS are often referred to as “forever chemicals” due to their recalcitrant nature. A quantum virtual laboratory (QVL) approach was employed in this study to computationally design suitable intrinsic properties and identify optimal semiconductor heterostructures, enabling efficient PFAS degradation under visible light and reducing energy consumption compared to ultraviolet light (UV). A decision science framework, utilizing the Technique for Order Preference by Similarity to Ideal Solution (TOPSIS), was employed to screen and rank semiconductor materials based on key intrinsic properties such as band gap, electron mobility, electron density, and UV–visible spectra. As an integral part of the QVL approach, density functional theory calculations were performed to evaluate the electronic properties of the selected semiconductors, including band alignment, ionization potential, and electron affinity. Based on the output from TOPSIS, the hexagonal boron nitride (h-BN)/zirconium dioxide (ZrO2) heterostructure emerged as the most promising candidate, demonstrating enhanced charge separation efficiency and broad-spectrum light absorption, leading to effective PFAS degradation.