New insights into the structural evolution of TiO2–Ti3O5–Ti2O3–TiO–TixOyCz–TiC systems at the nanoscale during the reduction process
文献信息
Pengliang Jin, Lifeng Zhang
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.
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来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












![(2E)-4-[(1R,2S,8R,19S,21R)-14-Hydroxy-11-isopropenyl-8,23,23-trimethyl-5-(3-methyl-2-buten-1-yl)-16,20-dioxo-3,7,22-trioxaheptacyclo[17.4.1.1~8,12~.0~2,17~.0~2,21~.0~4,15~.0~6,13~]pentacosa-4(15),5,13
,17-tetraen-21-yl]-2-methyl-2-butenoic acid structure (2E)-4-[(1R,2S,8R,19S,21R)-14-Hydroxy-11-isopropenyl-8,23,23-trimethyl-5-(3-methyl-2-buten-1-yl)-16,20-dioxo-3,7,22-trioxaheptacyclo[17.4.1.1~8,12~.0~2,17~.0~2,21~.0~4,15~.0~6,13~]pentacosa-4(15),5,13
,17-tetraen-21-yl]-2-methyl-2-butenoic acid structure](https://cnstatic.chemtradehub.com/structs/173/173867-04-4-d2d3.webp)

