Molecular Simulation of the Water Diffusion Behavior and Electronic Properties of Boron-Nitride-Composited Mineral Oil.

Despite the fact that doping nanoparticles into insulating transformer oil has proven to be an effective method of enhancing its dielectric and electrical properties, it remains unclear how different types and surface conditions of nanoparticles may affect their dielectric and electrical properties. Therefore, the effect of doping various types of BN nanoparticles (nanosphere, nanotube, and nanosheet) in insulating mineral oil (MO) on the diffusion properties of water molecules and electrical properties across the BN/MO interface was investigated using molecular dynamics (MD) and Density Functional Theory (DFT) simulations. Our results show that different surface morphology and grafted functional groups in different types of BN nanoparticles have a significant impact both on the water diffusion behavior and the interfacial potential barrier across the interface between BN and MO.

Effects of La-N Co-Doping of BaTiO on Its Electron-Optical Properties for Photocatalysis: A DFT Study.

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 BaTiO on its electronic and photocatalytic properties was thoroughly investigated based on 2 × 2 × 2 supercell structures of BaTiO with different La concentrations of 12.5% and 25% using DFT calculations.