Mathematical Modelling of Titanium Hydride Formation from Titanium Tetrachloride with Magnesium Hydride using Matlab

Abstract

Titanium hydride (TiH2) is an important material for the synthesis of titanium metal by dehydriding reactions. The reaction to synthesize TiH2 by reacting titanium tetrachloride (TiCl4) with magnesium hydride (MgH2) was investigated so that the important factors governing the kinetics of the reaction could be determined. Experiments were carried out by varying the reaction conditions to establish the optimum level to achieve highest degree of hydriding (Xh). The combination of reaction parameters that yielded the highest degree of hydriding (38.49%) was a reaction temperature of 300°C at 180 minutes and Argon (Ar) flow rate of 20 cc/min. The reaction products were characterized using scanning electron microscopy (SEM) equipped with energy dispersive X-ray spectroscopy (EDX) and X-ray diffraction (XRD) to confirm the formation of TiH2. The Xh was measured by means of weight gain of the sample after the reaction with elemental hydrogen content analysis. Based on the experimental results, the reaction was simulated using Shrinking Core model (SCM) with MATLAB and the kinetic parameters were estimated by fitting the model to the experimental data. The simulated isothermal SCM model achieved an Xh of 57% at a reaction time of 180 minutes and Ar flow rate of 20 cc/min. The results of simulation inferred that the isothermal SCM showed good agreement with the experimental outcome providing a good fit to the data. In general, the Xh increased with increasing temperature, time and Ar flow rate within the investigated range of parameters.