Molecular diffusion mechanisms of O3, O2, and HClO for synergistic ozone and chlorine evolution

doi:10.1016/j.comptc.2025.115575

Molecular diffusion mechanisms of O3, O2, and HClO for synergistic ozone and chlorine evolution

2025-11-01

0

PRE

AI

邓声威 (Shengwei Deng) *

DOI：10.1016/j.comptc.2025.115575

Original

Original request for help

Save

Abstract

En 中文

• A DFT-calibrated force field was developed for the metal-gas-substrate composite system, significantly improving the physical accuracy and reliability of molecular dynamics simulations. • This study provides the first comprehensive insight into how RuIr alloy loading differentially regulates the diffusion of O3, O2, and HClO within TiO2 nanoslit structures, highlighting that O2 is most affected by alloy adsorption, whereas HClO is the least. • Competitive adsorption among gas species in mixed systems leads to a rearrangement of their diffusion behaviors, offering a new strategy for tuning selective transport of ozone and hypochlorous acid in electrocatalytic applications.

Molecular diffusion mechanisms of O3, O2, and HClO for synergistic ozone and chlorine evolution

Abstract

Journal

Organization