Cation-anion co-doping has proven to be an effective method of improving the photocatalytic performances of CaTiO₃ perovskites. In this regard, (La/Ce-N/S) co-doped CaTiO₃ models were investigated for the first time using first-principles calculations based on a supercell of 2 × 2 × 2 with La/Ce concentrations of 0.125, 0.25, and 0.375. The energy band structure, density of states, charge differential density, electron-hole effective masses, optical properties, and the water redox potential were calculated for various models. According to our results, (La-S)-doped CaTiO₃ with a doping ratio of 0.25 (LCOS1-0.25) has superior photocatalytic hydrolysis properties due to the synergistic performances of its narrow band gap, fast carrier mobility, and superb ability to absorb visible light. Apart from the reduction of the band gap, the introduction of intermediate energy levels by La and Ce within the band gap also facilitates the transition of excited electrons from valence to the conduction band. Our calculations and findings provide theoretical insights and solid predictions for discovering CaTiO₃ perovskites with excellent photocatalysis performances.

In cation–anion co-doping, rare earth elements excel at regulating the electronic structure of perovskites, leading to their improved photocatalytic performance. In this regard, the impact of co-doping rare earth elements at the Ba and Ti sites in BaTiO₃ on its electronic and photocatalytic properties was thoroughly investigated based on 2 × 2 × 2 supercell structures of BaTiO₃ with different La concentrations of 12.5% and 25% using DFT calculations. The band structure, density of states, charge density difference, optical properties, and the redox band edge of the co-doped models mentioned above were analyzed. The results indicated that the BaTiO₃ structure co-doped with 25% La at the Ti site exhibited higher absorption in the visible range and displayed a remarkable photocatalytic water-splitting performance. The introduced La dopant at the Ti site effectively reduced the energy required for electronic transitions by introducing intermediate energy levels within the bandgap. Our calculations and findings of this study provide theoretical support and reliable predictions for the exploration of BaTiO₃ perovskites with superior photocatalytic performances.

Insulating oil plays a crucial role in internal insulation of oil-impregnated transformers. It has been demonstrated in a variety of experimental studies that mineral oil (MO) and vegetable oil (VO) can be blended in different ratios to improve insulation properties; however, the mechanisms underlying this phenomenon remain unclear. In this study, a molecular dynamics (MD) simulation approach was used to investigate diffusion of water molecules in VO/MO blends and dielectric constants of a mixture. The results show that the diffusion coefficient of water molecules is negatively correlated with the proportion of VO; thus, addition of VO helps to improve the insulation properties of a mixture. Due to introduction of strong polar functional groups, a decrease in the diffusion behavior of water molecules can be attributed to an increase in the interaction energy and formation of hydrogen bonds between water molecules and the mixed oil system. There is a direct correlation between the dielectric constant of a mixture and VO content; however, it is very sensitive to water content. The presence of strong polar water molecules or functional groups in a mixture leads to an increase in the dielectric constant, which results in a reduction in insulating properties. Accordingly, presence of polar groups plays an important role in determining the insulating properties of a mixture. To increase the insulation performance of a mixture, it is important to consider the diffusion-inhibiting and dielectric effects of the stronger polar groups in vegetable oil compared to those in mineral oil.

Surface Ti-doped MoS ₂ achieves an ultra-low CO ₂ -to-CO conversion barrier via electronic structure engineering.

Co-electrolysis of CO₂ and H₂O offers a promising route for efficient and controllable syngas production from greenhouse gases and water. However, the atomic-scale reaction mechanism remains elusive, especially on complex oxide surfaces. In this study, we employ density functional theory (DFT) to investigate the adsorption and activation of CO₂ and H₂O on the FeMoO-terminated (001) surface of Sr₂Fe_1.5Mo_0.5O₆ (SFM), a double perovskite of growing interest for solid oxide electrolysis. Our results show that CO₂ strongly interacts with surface lattice oxygen, adopting a bent configuration with substantial charge transfer. In contrast, H₂O binds more weakly at Mo sites through predominantly electrostatic interactions. Co-adsorption analyses reveal a bidirectional interplay: pre-adsorbed H₂O enhances CO₂ binding by altering its adsorption geometry, whereas pre-adsorbed CO₂ weakens H₂O adsorption due to competitive site occupation. This balance suggests that moderate co-adsorption may facilitate proton–electron coupling, while excessive coverage of either species suppresses activation of the other. Bader charge analysis, charge density differences, and projected density of states highlight the key role of Fe/Mo–O hybridized states near the Fermi level in mediating surface reactivity. These results, obtained for a perfect defect-free surface, provide a theoretical benchmark for disentangling intrinsic molecule–surface and molecule–molecule interactions, and offer guidance for designing high-performance perovskite electrocatalysts for CO₂ + H₂O co-electrolysis.