Curved TiO₂ Nanoparticles in Water: Short (Chemical) and Long (Physical) Range Interfacial Effects.

ABSTRACT: In most technological applications, nanoparticles are immersed in a liquid environment. Understanding nanoparticles/liquid interfacial effects is extremely relevant. This work provides a clear and detailed picture of the type of chemistry and physics taking place at the prototypical TiO₂ nanoparticles/water interface, which is crucial in photocatalysis and photoelectrochemistry. We present a multistep and multiscale investigation based on hybrid density functional theory (DFT), density functional tight-binding, and quantum mechanics/molecular mechanics calculations. We consider increasing water partial pressure conditions from ultra-high vacuum up to the bulk water environment. We first investigate single water molecule adsorption modes on various types of undercoordinated sites

SUBMITTER: Fazio G 

PROVIDER: S-EPMC6188221 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature