DFT Calculation of Carbon-Doped TiO Nanocomposites.

Titanium dioxide (TiO) has been proven to be an excellent material for mitigating the continuous impact of elevated carbon dioxide concentrations. Carbon doping has emerged as a promising strategy to enhance the CO reduction performance of TiO. In this study, we investigated the effects of carbon doping on TiO using density functional theory (DFT) calculations. Two carbon doping concentrations were considered (4% and 6%), denoted as TiO-2C and TiO-3C, respectively. The results showed that after carbon doping, the band gaps of TiO-2C and TiO-3C were reduced to 1.58 eV and 1.47 eV, respectively, which is lower than the band gap of pure TiO (2.13 eV). This indicates an effective improvement in the electronic structure of TiO. Barrier energy calculations revealed that compared to pure TiO (0.65 eV), TiO-2C (0.54 eV) and TiO-3C (0.59 eV) exhibited lower energy barriers, facilitating the transition to *COOH intermediates. These findings provide valuable insights into the electronic structure changes induced by carbon doping in TiO, which can contribute to the development of sustainable energy and environmental conservation measures to address global climate challenges.