Size-Dependent Ab Initio Atomistic Thermodynamics from Cluster to Bulk: Application to Hydration of Titania Nanoparticles.

ABSTRACT: Ab initio atomistic thermodynamics (AIAT) has become an indispensable tool to estimate Gibbs free energy changes for solid surfaces interacting with gaseous species relative to pressure (p) and temperature (T). For such systems, AIAT assumes that solid vibrational contributions to Gibbs free energy differences cancel out. However, the validity of this assumption is unclear for nanoscale systems. Using hydrated titania nanoparticles (NPs) as an example, we estimate the vibrational contributions to the Gibbs free energy of hydration (ΔG_hyd(T,p)) for arbitrary NP size and degree of hydration. Comparing ΔG_hyd(T,p) phase diagrams for NPs when considering these contributions (AIAT_nano) relative

SUBMITTER: Recio-Poo M 

PROVIDER: S-EPMC11331519 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature