N-TiO2 Photonic and Quantum Photocatalytic Efficiency Determined by Monte Carlo Simulation

Abstract

Nitrogen-modified titanium dioxide (N-TiO2) is proposed as an alternative to improve solar light absorption in photocatalytic applications. Due to its high chemical stability and low toxicity, various synthesis methods have been developed, yielding materials with different properties. Evaluating its performance compared to other photocatalysts requires calculating the quantum efficiency, which involves appropriate mathematical models to interpret experimental data. This study used a Monte Carlo approach to determine the local volumetric rate of photon absorption (LVRPA). TiO2 and N-TiO2 were synthesized via the sol-gel method using urea as the nitrogen source, and commercial TiO2 P-25 was used as a reference. Formic acid and salicylic acid were chosen as model pollutants due to their differing adsorption behavior on TiO2. Three light sources were used: UVA, white, and blue light. Nitrogen doping increased quantum efficiency for formic acid degradation under UVA from 2.4 to 3.5 (46% increase) and salicylic acid from 1.0 to 2.1 (110% increase). P-25 showed the highest efficiencies under UVA, with 6.2 for formic acid and 5.2 for salicylic acid. Under white light, salicylic acid degradation efficiency doubled from 0.4 to 0.8 after nitrogen doping. No activity was observed for formic acid with undoped TiO2 under white light, but N-TiO2 achieved 1.1. Under blue light, no activity was detected for formic acid, while salicylic acid degradation showed efficiencies of 0.3 (N-TiO2) and 0.2 (P-25). Quantum efficiency was highest under UVA, indicating that nitrogen doping improves visible light response but does not surpass UVA performance.