Unveiling Water Adsorption Dynamics on N and Br-Modified Anatase TiO₂ (101) Surfaces: A DFT Study

Understanding water adsorption on photocatalyst surfaces through DFT studies is essential for uncovering interaction mechanisms and enhancing surface reactivity. Defect modulation in oxide-based semiconductors like TiO₂ is pivotal for applications in catalysis, geophysics, and biochemistry. This study uses periodic DFT calculations to investigate water adsorption on Br- and N-doped TiO₂ (101) surfaces. The results indicate that Br and N doping enhances surface reactivity, yielding higher adsorption energy of 0.873 eV for a single water molecule compared to 0.654 eV for undoped TiO₂. An increase in the number of water molecules leads to cluster formation on the modified surface, demonstrating improved adsorption capability. Moreover, Br and N dopants facilitate water dissociation, suggesting an elevated potential for photocatalytic reactions. This study is significant as it deepens our understanding of the surface behavior of doped oxide materials, i.e., TiO ₂ , paving the way for enhanced insights into their catalytic properties and potential applications in heterogeneous catalysis.