Issue 8, 2021

New insights into the structural evolution of TiO2–Ti3O5–Ti2O3–TiO–TixOyCz–TiC systems at the nanoscale during the reduction process

Abstract

Titanium-based materials have been considered to be promising materials for many years. The structures and properties of TixOy and TiC at the nanoscale are important for studying the mechanism of formation of their nanoparticles. In this work, the density functional theory (DFT) method was used to calculate the structures of (TixOy)n (n = 1–5) and (TiC)n (n = 1–10) clusters. Based on these calculations, the formation pathways from (TiO2)n clusters to (TiO)n and (TiC)n clusters via carbon reduction were investigated. The results show that the pathway via (Ti2O3)n or (Ti3O5)n is the most likely pathway for the transformation of the (TiO2)n cluster to the (TiO)n cluster. The (TiO)n cluster is not the final product in the reduction process of (TiO2)n with C, and it can be finally transformed into (TiC)n clusters via various TinOxCy clusters via reaction with C. In addition, the (TiO2)n clusters can be transformed into (TiC)n clusters directly via various TixOyCz clusters.

Graphical abstract: New insights into the structural evolution of TiO2–Ti3O5–Ti2O3–TiO–TixOyCz–TiC systems at the nanoscale during the reduction process

Supplementary files

Article information

Article type
Paper
Submitted
15 Dec 2020
Accepted
08 Feb 2021
First published
08 Feb 2021

Phys. Chem. Chem. Phys., 2021,23, 4796-4804

New insights into the structural evolution of TiO2–Ti3O5–Ti2O3–TiO–TixOyCz–TiC systems at the nanoscale during the reduction process

Y. Xiao, P. Jin, G. Wang and L. Zhang, Phys. Chem. Chem. Phys., 2021, 23, 4796 DOI: 10.1039/D0CP06477G

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