Computationally designed semiconductor photocatalysts for visible-light hydroxyl radical generation

Overview

This solution offers a rational, computation-driven approach to designing semiconductor photocatalysts that generate hydroxyl radicals under visible light for disinfection. Current photocatalyst development has relied on empirical trial-and-error, yielding only modest improvements in antimicrobial activity over decades. By combining first-principles electronic structure calculations with machine learning, this platform accelerates the discovery of semiconductor materials with tailored optical and electronic properties optimized for hydroxyl radical generation, enabling effective visible-light-driven disinfection without reliance on UV light.

Technical specifications

• Computational design pipeline that screens thousands of hypothetical semiconductor compositions to identify candidates with band gaps and band edge positions suited for visible-light absorption and hydroxyl radical generation
• Focus on Bi/Sb-based semiconductors, building on prior validation of Bi-based oxide perovskites such as KBaTeBiO6, which demonstrated attractive properties for solar energy harvesting and CO2 photocatalysis
• Materials informatics integration to predict and prioritize novel compositions before synthesis, reducing time and cost compared to empirical approaches
• Nanostructured synthesis and characterization of top candidates, with tuning of particle morphology and surface structure to maximize photocatalytic activity
• Quantitative measurement of hydroxyl radical generation using spectroscopy and photocatalytic activity assays
• Antimicrobial activity validation in collaboration with Washington University medical school researchers

Technology readiness level

The approach is at an early-to-mid stage of development. Prior work has computationally identified and experimentally synthesized a Bi-based oxide perovskite (KBaTeBiO6), demonstrating feasibility of the design-to-synthesis workflow. Sadtler's group has established spectroscopic methods for quantifying hydroxyl radical generation and characterizing the role of crystal defects and surface structure in photocatalysts including bismuth vanadate and tungsten oxide. The initial 6-month milestone targets identification and validation of a novel semiconductor with visible-light absorption and photocatalytic activity rivaling TiO2. Broader antimicrobial efficacy testing represents the next stage of validation.