Aqueous growth of titania subnanoparticles: an understanding of the ultrasmall visible-light-absorbing unit of (TiO2)8(H2O)16

Jiawei Wu, P. Hu, Haifeng Wang*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

An atomistic understanding of the initial hydrothermal growth of titania remains crucial for the development of nanosized materials, where the presence of water strongly affects the particle growth in comparison to the vapor-phase growth. Herein, we explore the structural evolution of aqueous titania from its salt precursors and determine the nanoparticle configurations in the practical environment by invoking ab initio molecular dynamic simulations and a machine-learning accelerated structural search. Thermodynamically, Ti(OH)4·2H2O serving as the hydrated monomer undergoes planar-to-tubular-to-spherical multistage growth in the Ti(OH)4/H2O hydrothermal system, in which large-sized (TiO2)n(H2O)m particles (n = 1–20) are generated via the olation/oxolation reaction. Importantly, in a mixture of particles of different sizes, we identify that (TiO2)8(H2O)16 is one of the most abundant species in solution with peculiar metastability and exhibits extraordinary visible-light absorption ability, which may be the smallest aqueous titania subnanoparticle in the form of suspension and worth exploring for photocatalytic applications.

Original languageEnglish
Pages (from-to)25264-25272
Number of pages9
Journal Physical Chemistry Chemical Physics
Volume25
Issue number37
Early online date24 Aug 2023
DOIs
Publication statusPublished - 07 Oct 2023

Keywords

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

Fingerprint

Dive into the research topics of 'Aqueous growth of titania subnanoparticles: an understanding of the ultrasmall visible-light-absorbing unit of (TiO2)8(H2O)16'. Together they form a unique fingerprint.

Cite this