Randomized trial reveals doping's impact on photocatalytic efficiency in BaTiO3, suggesting improved energy applications.
Key Points
This work aims to understand the structural effects of nitrogen, fluorine, and rhodium doping in BaTiO3 on its photocatalytic properties and water interactions.
Utilized Density Functional Theory (DFT) for structural analysis of pristine and doped BaTiO3.
Employed reactive force-field molecular dynamics (ReaxFF-MD) simulations for water interactions with doped BaTiO3.
Examined covalent and ionic bonding characteristics using noncovalent interaction and critical point analyses.
Nitrogen and rhodium dopants enhance covalent bonding and electron density redistribution in BaTiO3.