钛电极苯酚降解反应动力学的Monte Carlo模拟

应用Monte Carlo方法,结合化学反应随机过程理论,模拟钛电极上苯酚电催化氧化反应机理,研究苯酚降解时间、初始浓度、电极的催化性能及反应中间产物对降解过程的影响.结果表明:苯酚浓度随时间变化逐渐降低并渐趋稳定,苯酚初始浓度较高时降解速率快,具有较高催化性能的电极对降解第1步反应的影响较大,可有效减少中间产物停留时间,但控制第1步反应则对降解过程尤其是第2步反应的产物有明显影响,而控制第2步反应对降解过程影响很小.

Monte Carlo Simulation of Kinetics of Phenol Degradation on Titanium Based Anode

According to Monte Carlo mechanism and random process theory,the mechanism of phenol degradation on titanium electrode was simulated. The effects of degradation time,initial concentration of phenol,electrode performance and intermediates on the process of degradation were determined. The results indicated that the phenol concentration is decreasing and becoming steady during the degradation process,if increase the initial concentration,the degradation rate is also increased at the beginning of reaction process,the electrodes with high performance strongly affect the first step of degradation by reducing the residence time of intermediates,the whole process and the productions of second step are primarily controlled by the first step of reaction,and the effect of second step on the whole process is minor.