Owing to their tunable properties, polyoxome-talates (POMs) are widely used in several fields. Surfaces of carbon nanotubes were mod-ified with Ru4(SiW10O36)210- to obtain stable oxygen-evolving anodes for efficient water splitting (Toma et al.). Moreover, in the VicI-nAqua project, membrane pores were decorat-ed with Ru4(SiW10O36)210- exploiting POM in-teraction with polymerizable surfactants in or-der to produce O2 from H2O2 dismutation. Nascent O2 promotes the pores cleanliness (Squarcina et al.) and self-cleaning membranes are thus made. [PMo12O40]3- showing high re-dox potential was also used for the prepara-tion of antimicrobial coatings. Extenuating ex-perimental tests are necessary to synthesize POM-based nanostructures, hence the na-noscale modeling can help their optimization. A quantum (DFT) and molecular mechanics modeling of the mentioned POMs is presented herein.
Modeling of Polyoxometalates for Surface Fuctionalization: Nano-scale Interactions Controlling Macroscopic Features
G De Luca;A Figoli
2018
Abstract
Owing to their tunable properties, polyoxome-talates (POMs) are widely used in several fields. Surfaces of carbon nanotubes were mod-ified with Ru4(SiW10O36)210- to obtain stable oxygen-evolving anodes for efficient water splitting (Toma et al.). Moreover, in the VicI-nAqua project, membrane pores were decorat-ed with Ru4(SiW10O36)210- exploiting POM in-teraction with polymerizable surfactants in or-der to produce O2 from H2O2 dismutation. Nascent O2 promotes the pores cleanliness (Squarcina et al.) and self-cleaning membranes are thus made. [PMo12O40]3- showing high re-dox potential was also used for the prepara-tion of antimicrobial coatings. Extenuating ex-perimental tests are necessary to synthesize POM-based nanostructures, hence the na-noscale modeling can help their optimization. A quantum (DFT) and molecular mechanics modeling of the mentioned POMs is presented herein.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
