Investigation of the Thermodynamic Characteristics of Low-Temperature Hydrogenation of silicon Tetrachloride

The thermodynamic data for the low-temperature hydrogenation of silicon tetrachloride (STC) were calculated using density functional theory with W1 theory. Based on these calculations, the equilibrium concentration distribution was determined for different temperatures (373.15–1173.15 K), pressures (1–40 atm), and composition ratios of H 2 /STC (0.2–4) using the principle of chemical equilibrium. It was observed that the conversion rate and selectivity rate decreased with increasing temperature, while they increased with increasing pressure and composition ratio of H 2 /STC. The selectivity rate could only be significantly altered under extreme conditions. When the temperature and pressure were fixed, the yield reached its theoretical maximum when the composition ratio of H 2 /STC was between 0.5 and 1. Furthermore, sensitivity analysis results revealed that pressure and composition were the primary parameters influencing conversion, with temperature having only about one-tenth of their impact on the conversion rate. Ultimately, the experimental results were in good agreement with the calculated results, confirming the acceptability of the thermodynamic analysis.