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Copper-mineral oil interfaces are key components of oil-impregnated power transformers and are commonly believed to be one of their weak points. The formation of an electric double layer (EDL) at this interface as a result of charge accumulation and transfer is crucial to its insulating properties, but a molecular-level understanding of this phenomenon remains unclear. To understand this fundamental aspect, we have investigated the effect of different EDLs on the electric potential and interfacial potential barrier between copper and mineral oil by using first principle calculations. Based on the calculations, the EDL is shown to reduce the interfacial potential barrier and enhance the diffusion of oil molecules at the interface when the copper side is negatively charged and the mineral oil side is positively charged. In contrast, when the copper side is positively charged and the mineral oil side is negatively charged, the corresponding EDL can increase the interfacial potential barrier and reduce the diffusion of oil molecules at this interface. Our findings shed light on the relationship between the structure of EDLs and their electrical properties in oil-impregnated power transformers. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

Metal-semiconductor heterostructured catalysts have attracted great attention because of their unique interfacial characteristics and superior catalytic performance. Exsolution of nanoparticles is one of the effective and simple ways for in-situ growth of metal nanoparticles embedded in oxide surfaces and their favorable dispersion and stability. However, both high-temperature and a reducing atmosphere are required simultaneously in conventional exsolution, which is time-consuming and costly, and particles often agglomerate during the process. In this work, Ca 0.9 Ti 0.8 Ni 0.1 Fe 0.1 O 3-δ (CTNF) is exposed to dielectric blocking discharge (DBD) plasma at room temperature to fabricate alloying FeNi 3 nanoparticles from CTNF perovskite. FeNi 3 -CTNF has outstanding catalytic activity for photothermal reverse water gas shift reaction (RWGS). At 350 °C under full-spectrum irradiation, the carbon monoxide (CO) yield of FeNi 3 -CTNF (10.78 mmol g -1 h -1 ) is 11 times that of pure CaTiO 3 (CTO), and the CO selectivity is 98.9%. This superior catalytic activity is attributed to the narrow band gap, photogenerated electron migration to alloy particles, and abundant surface oxygen vacancies. The carbene pathway reaction is also investigated through in-situ Raman spectroscopy. The present work presents a straightforward method for the exsolution of nanoalloys in metal-semiconductor heterostructures for photothermal CO 2 reduction., (© 2023 Wiley‐VCH GmbH.)