Theoretical study of hydrazine decomposition mechanism on metal surfaces

被引：0
|
作者：
Zhang, Jun
Xie, Li
Xia, Wen-Sheng
Wan, Hui-Lin
机构：
[1] State Key Laboratory for Physical Chemistry of Solid Surface, Xiamen University, Xiamen 361005, China
[2] Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China
来源：
Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities | 2008年 / 29卷 / 10期
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摘要：
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.
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页码：2035 / 2039
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