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Lin Yiji, Cai Yun, Lin Jingdong, Yi Jun, Chen Hongbo, Liao Daiwei. DFT Study on Coordination Clusters of NxHy-Fe(x=0～2,y=0～3)[J]. Chinese Journal of Chemical Physics , 2000, 13(4): 437-441. DOI: 10.1088/1674-0068/13/4/437-441
Citation: Lin Yiji, Cai Yun, Lin Jingdong, Yi Jun, Chen Hongbo, Liao Daiwei. DFT Study on Coordination Clusters of NxHy-Fe(x=0～2,y=0～3)[J]. Chinese Journal of Chemical Physics , 2000, 13(4): 437-441. DOI: 10.1088/1674-0068/13/4/437-441
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DFT Study on Coordination Clusters of NxHy-Fe(x=0～2,y=0～3)

  • The State Key Laboratory for Physical Chemistry on Solid Surfaces,Department of Chemistry,Institute of Physical Chemistry,Xiamen University,Xiamen 361005

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  • Received Date: September 22, 1999
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  • The geometries,energetics and spectroscopic properties of the coordination clusters of NxHy-Fe(x=0～2,y=0～3) were investigated using B3LYP/6-311G** method.The mechanism of hydrogenation of nitrogen into ammonia was discussed on the pure iron surface.It was suggested that the ammonia synthesis may pass away via N2 and N2H2 species.Also,the calculated frequencies are in good agreement with the experiments.
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