硫碘循环制氢中Bunsen副反应的热力学模拟研究

THERMODYNAMIC SIMULATION OF BUNSEN SIDE REACTION IN SULFUR-IODINE THERMOCHEMICAL CYCLE FOR HYDROGEN

利用热力学模拟计算软件FactSage来模拟溶液组分构成、温度和压力对Bunsen副反应的影响。模拟结果表明:增加碘量、水量和提高压力均能同时抑制H_2SO_4相溶液和HI_x相溶液中副反应的发生。对于H_2SO_4相溶液,增大HI量会促进副反应的发生,H_2SO_4相溶液主要发生的副反应为S和SO_2形成副反应。对于HI_x相溶液,增大H_2SO_4量会促进副反应的发生,HI_x相溶液中3种副反应均发生,但SO_2和S形成副反应相比H_2S形成副反应占据主导地位。常压下,T≤360 K时,控制反应物比例能保证副反应基本不发生。

Based on the minimization of Gibbs free energy adopted by FactSage thermodynamic calculation software, the effect of solution components, temperature and pressure on Bunsen side reaction was simulated. The results show that increasing the concentration of iodine, water quantity and pressure in the solution can inhibit the side reactions in H2SO4 phase solution and HIx phase solution. Increasing HI content in H2SO4 phase solution will encourage side reaction definitely. The side reactions happened in H2SO4 phase solution are dominantly sulfur and sulfur dioxide formation side reactions. In HI, phase solution, increasing H2SO4 content will considerably enhance side reactions, sulfur and sulfur dioxide formation side reactions are comparatively stronger than that of H2S formation side reaction. Never side reactions appear, if the reaction is kept under T≤360 K in atmospheric pressure and the reactant ratios are controlled attentively.