Density functional study of hydrazine N-N bond cleaving on 3d metal surfaces

作者：Fathurrahman Fadjar; Kasai Hideaki^*

来源：Surface Science, 2015, 641: 191-197.

DOI：10.1016/j.susc.2015.06.025

• Density functional theory
• Hydrazine
• Decomposition
• N-N bond cleaving

Theoretical calculations based on dispersion-corrected density functional theory (DFT-D2) has been performed to investigate hydrazine adsorption and N-N bond cleaving on closed packed surfaces of 3d metals: Fe(110), Co(0001), Ni(111), Cu(111), and Zn(0001). The activation energies of N-N bond cleaving of hydrazine on each surface are estimated using climbing-image nudged elastic band (CINEB) method. The results showed that the activation energies for this process have increasing trend from Fe(110) to Zn(0001). By examining the electronic structure of the adsorbed hydrazine, it is found that this trend is related to occupation of derived 6o* orbitals. It is also found that approximate linear relationship between reaction energy and activation energy (the Bronsted-Evans-Polanyi (BEP) relationship) holds for those surfaces.

• 出版日期2015-11