Water structure, dynamics and reactivity on a TiO2-nanoparticle surface: new insights from ab initio molecular dynamics
| Autor: | Fredrik Grote, Alexander P. Lyubartsev |
|---|---|
| Rok vydání: | 2022 |
| Předmět: | |
| Zdroj: | Nanoscale. 14:16536-16547 |
| ISSN: | 2040-3372 2040-3364 |
| DOI: | 10.1039/d2nr02354g |
| Popis: | An ab initio molecular dynamics simulation of a TiO2 nanoparticle fully immersed in water demonstrates the role of surface defects in water dissociation and elucidates water structure and dynamics at the surface. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|