New insights into the structural evolution of TiO2–Ti3O5–Ti2O3–TiO–TixOyCz–TiC systems at the nanoscale during the reduction process
Literature Information
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.
Related Literature
Poly(acrylic acid)-graft-poly(N-vinylcaprolactam): a novel pH and thermo dual-stimuli responsive system
Xiuyu Jiang, Guolin Lu, Chun Feng, Yongjun Li, Xiaoyu Huang
DOI: 10.1039/C3PY00415E
Organic microporous polymer from a hexaphenylbenzene based triptycene monomer: synthesis and its gas storage properties
Chun Zhang, Lian-Hui Peng, Buyi Li, Ying Liu, Peng-Cheng Zhu, Zhen Wang, Deng-Huang Zhan, Bien Tan, Xiang-Liang Yang, Hui-Bi Xu
DOI: 10.1039/C3PY00499F
Amphiphilic supramolecular A(B)2A quasi-triblock copolymers
DOI: 10.1039/C3PY00216K
Synthesis of donor–acceptor copolymers based on anthracene derivatives for polymer solar cells
Chunchen Liu, Wanzhu Cai, Xing Guan, Chunhui Duan, Qifan Xue, Lei Ying, Fei Huang, Yong Cao
DOI: 10.1039/C3PY00430A
Synthesis and photoresponsive properties of two liquid crystalline polymers bearing branched azobenzene-containing side chains
Yu Zhu, Xiaogong Wang
DOI: 10.1039/C3PY00757J
Photochemical thiol–yne functionalization of polypeptide scaffolds
Kai-Steffen Krannig, Jin Huang, Andreas Heise, Helmut Schlaad
DOI: 10.1039/C3PY00428G
Poly(γ-benzyl-l-glutamate) decorated with cyanoferrate complex: synthesis, characterization and electrochemical properties
Qihua Wu, Wangping Qin, Suping Bao
DOI: 10.1039/C3PY00404J
An efficient approach to prepare ether and amide-based self-catalyzed phthalonitrile resins
Michael R. Kessler, Zhou Heng, Javid Hussain Zaidi, Shahid Hameed
DOI: 10.1039/C3PY00237C
You might also like
Is 6-(3-Fluorophenyl)picolinic acid (CAS: 887982-40-3) safe?
6-(3-Fluorophenyl)picolinic acid is generally considered safe for laboratory use...
What industries use (3R)-3-Pyrrolidinol (CAS: 2799-21-5)?
(3R)-3-Pyrrolidinol is used in the pharmaceutical industry as a precursor for dr...
What precautions should be taken when handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-8)?
When handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-...
How is 1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone (CAS: 90734-71-7) typically synthesized?
1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone is often synthesized via a mult...
What is the market or research trend for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1)?
The market for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1) remains steady,...
What is Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate (CAS: 1019008-21-9)?
Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate is a chemical compound wit...
What regulatory guidelines apply to 1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1)?
1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1) falls under the classi...
Is 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07-4) safe?
The safety of 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07...
Is Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate (CAS: 22785-43-9) safe?
Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate is generally safe when handled wi...
How should 1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine (CAS: 928657-21-0) be stored?
1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine s...
Source Journal
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.










![Benzyl spiro[indole-3,4'-piperidine]-1(2H)-carboxylate hydrochloride (1:1) structure Benzyl spiro[indole-3,4'-piperidine]-1(2H)-carboxylate hydrochloride (1:1) structure](https://static.chemtradehub.com/structs/159/159635-46-8-8de0.webp)
![(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://static.chemtradehub.com/structs/173/173867-04-4-d2d3.webp)


