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DFT Study on Coordination Clusters of NxHy-Fe(x=0~2,y=0~3)
Lin Yiji,Cai Yun,Lin Jingdong,Yi Jun,Chen Hongbo,Liao Daiwei
Author NameAffiliationE-mail
Lin Yiji The State Key Laboratory for Physical Chemistry on Solid Surfaces,Department of Chemistry,Institute of Physical Chemistry,Xiamen University,Xiamen 361005  
Cai Yun The State Key Laboratory for Physical Chemistry on Solid Surfaces,Department of Chemistry,Institute of Physical Chemistry,Xiamen University,Xiamen 361005  
Lin Jingdong The State Key Laboratory for Physical Chemistry on Solid Surfaces,Department of Chemistry,Institute of Physical Chemistry,Xiamen University,Xiamen 361005  
Yi Jun The State Key Laboratory for Physical Chemistry on Solid Surfaces,Department of Chemistry,Institute of Physical Chemistry,Xiamen University,Xiamen 361005  
Chen Hongbo The State Key Laboratory for Physical Chemistry on Solid Surfaces,Department of Chemistry,Institute of Physical Chemistry,Xiamen University,Xiamen 361005  
Liao Daiwei The State Key Laboratory for Physical Chemistry on Solid Surfaces,Department of Chemistry,Institute of Physical Chemistry,Xiamen University,Xiamen 361005 dwliao@xmu.edu.cn 
Abstract:
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.
Key words:  DFT,Ammonia synthesis,Iron catalyst,Vibrational spectra
FundProject:国家自然科学基金、固体表面物理化学国家重点实验室资助项目
NxHy-Fe(x=0~2,y=0~3)配位簇的DFT计算
林贻基,蔡云,林敬东,易军,陈鸿博,廖代伟
摘要:
采用杂化密度泛函(DFT)之B3LYP/6-311G**方法研究了NxHy-Fe(x=0~2,y=0~3)配位簇的几何结构和振动光谱。讨论了在纯铁催化剂上,氮分子和氢分子逐步合成氨的反应机理。结果表明,合成氨过程可能经历N2和N2H2物种。在优化结构的基础上,计算了各个模型的振动频率并解释了有关实验结果。
关键词:  杂化密度泛函  合成氨  铁催化剂  振动光谱
DOI:10.1088/1674-0068/13/4/437-441
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