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基于密度泛函理论,对HCl气体在烧结矿表面的吸附机理进行模拟计算,并且通过实验研究了不同反应温度、烧结矿粒度和HCl气体流量条件下烧结矿表面吸附HCl气体的特性规律.结果表明:HCl在α-Fe2O3(001)表面的最大吸附能为-175.91 k J·mol-1,为化学吸附.Cl原子与基底表面的Fe原子发生反应结合成Cl-Fe键.吸附后Fe-O键长变短,Fe-O键能增加,结构更紧密.Cl原子与Fe原子结合成键后,削弱Cl原子与H原子的结合.温度对烧结矿吸附氯元素量的影响较大,随着温度升高,氯元素吸附量逐渐增多;随着烧结矿粒度增大,氯元素吸附量逐渐减少;随着HCl气体流量的增加,氯元素吸附量迅速增加.
Based on the density functional theory (DFT), the adsorption mechanism of HCl gas on the sinter surface was simulated and the characteristics of HCl gas adsorbed on the sinter surface under different reaction temperatures, sinter particle size and HCl gas flow rate were studied experimentally. : The maximum adsorption energy of HCl on the α-Fe2O3 (001) surface is -175.91 kJ · mol-1, which is the chemical adsorption. The Cl atom reacts with Fe atoms on the surface of the substrate to form Cl-Fe bonds. The adsorbed Fe-O Bond length becomes shorter, the Fe-O bond can increase, the structure more compact .Cl atoms and Fe atoms bond, weakening the combination of Cl atoms and H atoms. Temperature on the amount of chloride adsorbed sinter greater impact, with the As the temperature increases, the amount of chlorine adsorbed gradually increases. With the increase of sinter size, the amount of chlorine adsorbed gradually decreases. With the increase of HCl gas flow rate, the amount of chlorine adsorbed rapidly increases.