Thermodynamic Analysis of the Key Reactions in Synthesizing Inorganic Silicon Compounds or Products

Abstract

Inorganic silicon compounds or products, such as silicon oxides (SiO 2 ), metallurgical silicon (m-Si), silicon carbide (SiC), silicon halides (such as SiH n Cl 4−n , n = 0−4 or SiX n , X = F, n = 2; X = Br, n = 4), silicon hydrides (SiH 4 and Si 2 H 6 ), nitrogen compounds (Si 3 N 4 ), and the others (Si 2 Cl 6 and Si 2 OCl 6 ), have been remarkably developed in the past years. Silicon chemistry involves various important reactions, such as the hydrochlorination of silicon to chlorosilanes, hydrogenation of silicon tetrachloride in the presence of silicon to trichlorosilane, reduction of quartz sand by carbon to silicon, silicon carbide, and silicon monoxide (also known as the Acheson process). Understanding the basic thermodynamics of these reactions is essential for optimizing the related reaction conditions and catalyst development (if any). This work comprehensively investigated the thermodynamics of siliconrelated reactions by using the Gibbs energy minimization method. The effects of the reaction conditions, including temperature, pressure, and ratio of reactants, on the conversion of reactants and the product selectivity, are quantitatively calculated in detail. Optimal operational conditions for each reaction are suggested. This work provides a comprehensive reference for reaction thermodynamics for silicon-related key industrial reactions.

Thermodynamic Analysis of the Main Reactions Involved in the Synthesis of Organosilanes

“…The effects of reaction conditions, including temperature, pressure, and the ratio of reactants, on the conversion of reactants and selectivity of products are analyzed using the same method used in our previous work. , The Soave–Redlich–Kwong (SRK) model is used in the calculation process. The conversion of the reactants, the selectivity, and the yield of the products are calculated as follows:…”

“…We previously conducted a detailed study on the thermodynamics of critical reactions used for synthesizing inorganic silicon compounds. 15 We used the Gibbs energy minimization method to quantitatively analyze the effects of reaction conditions such as temperature, pressure, and reactant ratio on the conversion and selectivity of these compounds. In this work, we provide a comprehensive analysis of the thermodynamics of critical reactions related to organosilicon compounds in the industry.…”