The oxidation process of pyrene(A4)was studied by reactive force field molecular dynamics(ReaxFF MD).The effect of catalyst in the oxidation process was investigated and the detailed oxidation mechanism of A4 was investigated.The results show that the ring opening is mainly carried out at the free-edge site,where dehydro-genation and oxygenation are more likely to occur.As the number of rings increases,the number of hydrogen at-oms in the ring decreases gradually.The number of hydrogen atoms decreases more significantly when the last ring is opened.
关键词
芘/催化氧化/氧化机理/反应分子动力学
Key words
pyrene/catalyst oxidation/oxidation mechanism/reactive force field molecular dynamics
维普
万方数据