Revisiting Water Adsorption on TiO₂ and ZnO Surfaces: An SCC-DFTB Molecular Dynamics Study

ACS Omega, Год журнала: 2025, Номер 10(5), С. 4449 - 4457

Опубликована: Фев. 2, 2025

Metal oxides (MOs) are the key materials in applications of biomedicine industrial technologies due to their versatile features. Knowing possible toxicity level is crucial given some specific environments, particularly water. We have learned that reactivity almost depends on electronic structure surface MOs. Thus, a detailed understanding and its processes useful for determining MOs defining good descriptive parameters. simulated interaction ZnO TiO2 slab models with water checked geometric changes from bulk material interface. To this end, we used density functional tight binding theory coupled finite temperature molecular dynamics. observed MO terms parameters several conditions, such as temperature, hydrogenated or clean, exposed surface. In doing so, provide molecular-level insights into topographical surfaces besides finding critical points can explain initialization dissolution processes. reveal information about potential descriptors systematic analysis approach.

Язык: Английский

Adsorption of Guanine on Oxygen-Deficient TiO₂ Surface: A Combined MD-DFTB/DFT Strategy

ACS Omega, Год журнала: 2024, Номер 9(37), С. 39043 - 39050

Опубликована: Сен. 5, 2024

Metal oxides (MOs) are key materials in many fields, including technological, industrial, and biomedical applications. In most of these implementations, surface reactivity reducibility properties critical considerations. their nanosized form, MOs exhibit enhanced that is connected to toxicity. Besides the fact biological molecule corresponding material interact chemically, little known about toxicological mechanisms involved on atomic scale. The goal this study investigate role TiO

Язык: Английский

The preparation path, adsorption characteristics and manganese dissolution loss mechanism of manganese-based ion-sieve MnO2·0.5H2O for liquid phase lithium resource recovery

Journal of environmental chemical engineering, Год журнала: 2024, Номер unknown, С. 115154 - 115154

Опубликована: Дек. 1, 2024

Язык: Английский