Extended first-principles thermochemistry for the oxidation of titanium tetrachloride

• Main Authors: Buerger, Philipp, Akroyd, Jethro, Kraft, Markus
• Other Authors: School of Chemical and Biomedical Engineering
• Format: Article
• Language: English
• Published: 2019
• Subjects: Titanium Dioxide; Titanium Tetrachloride; Engineering::Chemical engineering
• Online Access: https://hdl.handle.net/10356/107588; http://hdl.handle.net/10220/50340
• Institution: Nanyang Technological University

A detailed first-principles investigation of the gas-phase precursor chemistry of titanium tetrachloride (TiCl4) in an O2 environment is used to identify the thermodynamically most stable oxidation products. Candidate species are systematically proposed based on twelve manually defined base moieties...