Theoretical Study of Hydrazine Decomposition Mechanism on Metal Surfaces

Chem. J. Chinese Universities

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Theoretical Study of Hydrazine Decomposition Mechanism on Metal Surfaces

ZHANG Jun, XIE LI, XIA Wen-Sheng^*, WAN Hui-Lin^*

State Key Laboratory for Physical Chemistry of Solid Surface, Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China

Received:2008-04-29 Revised:1900-01-01 Online:2008-10-10 Published:2008-10-10
Contact: XIA Wen-Sheng, WAN Hui-Lin

Abstract

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 N₂H_x, 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.

Key words: Unity bond index-quadratic exponential potential(UBI-QEP), N₂H₄ decomposition, Mechanism, Metal surface

CLC Number:

O641

TrendMD:

ZHANG Jun, XIE LI, XIA Wen-Sheng^*, WAN Hui-Lin^*. Theoretical Study of Hydrazine Decomposition Mechanism on Metal Surfaces[J]. Chem. J. Chinese Universities, doi: .

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Theoretical Study of Hydrazine Decomposition Mechanism on Metal Surfaces

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