Extended first-principles thermochemistry for the oxidation of titanium tetrachloride

• المؤلفون الرئيسيون: Buerger, Philipp, Akroyd, Jethro, Kraft, Markus
• مؤلفون آخرون: School of Chemical and Biomedical Engineering
• التنسيق: مقال
• اللغة: English
• منشور في: 2019
• الموضوعات: Titanium Dioxide; Titanium Tetrachloride; Engineering::Chemical engineering
• الوصول للمادة أونلاين: https://hdl.handle.net/10356/107588; http://hdl.handle.net/10220/50340

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...