Adsorption of hydrazine on XC3 (X = B, Al, N, Si, and Ge) nanosheets: A computational study

Hydrazine (N2H4) is promising as chemical hydrogen storage molecule, whose interaction with adsorption substrates is critical to its practical applications. Here, the adsorption configurations, adsorption performance and electronic properties of N2H4 on XC3 (X = B, Al, N, Si, and Ge) nanosheets were...

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Bibliographic Details
Published in:International journal of hydrogen energy 2019-03, Vol.44 (12), p.6055-6064
Main Authors: Zheng, Fangfang, Dong, Huilong, Ji, Yujin, Li, Youyong
Format: Article
Language:English
Subjects:
Density functional calculations
Gas sensing
Hydrazine
Surface adsorption
Two-dimensional nanomaterial
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Summary:Hydrazine (N2H4) is promising as chemical hydrogen storage molecule, whose interaction with adsorption substrates is critical to its practical applications. Here, the adsorption configurations, adsorption performance and electronic properties of N2H4 on XC3 (X = B, Al, N, Si, and Ge) nanosheets were systematically investigated by density functional theory (DFT) calculations. The computational results show that the most stable adsorption conformation of N2H4 on XC3 nanosheets is associated with the element group of X. The adsorption of N2H4 on NC3 nanosheet is physisorption, while on other four XC3 nanosheets are chemisorption, with the binding strength increasing as g_NC3 
ISSN:0360-3199
1879-3487
DOI:10.1016/j.ijhydene.2019.01.069