【摘要】 键指数归一-二次指数势(Unity Bond Index-Quadratic Exponential Potential,UBI-QEP)法被用于研究肼在Fe,Ru,Pt和Cu表面上的分解机理.研究结果表明,肼在金属上优先发生N—N键断裂,金属活性顺序是Ru~Fe>Pt>Cu,但不同金属上呈现出不同的产物选择性.在Fe,Ru上产物主要为N2和H2,其通过N2Hx物种形成的可能性较低,金属活性顺序为Ru>Fe;而在Cu,Pt上最终产物为NH3,N2和H2,其中H2和N2的形成可能部分源于中间体物种N2H的转化,金属的活性顺序为Pt>Cu.更多还原

【Abstract】 The mechanism of N2H4 decomposition on Fe,Ru,Pt and Cu surfaces was analyzed by UBI-QEP(Unity Bond Index-Quadratic Exponential Potential) method.The results show that N-N bond cleavage in N2H4 is dominant decomposition route with the order of metal activity: Ru~Fe>Pt>Cu,but the product selectivity is significantly varied with metal surfaces.The main products on Fe and Ru are predicted to be H2 and N2 which is little formed via species N2Hx,and the activity on Ru is higher than that on Fe,in contrast,on Pt and Cu the products are NH3,N2 and H2,and the formed species N2H during decomposition could be transformed into N2 and H2,and the activity on Pt is more than that on Cu.更多还原