Adsorption and dissociation of N2O molecule on Fe(111) surface: A DFT study

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题名:	Adsorption and dissociation of N2O molecule on Fe(111) surface: A DFT study
作者:	Wu, Shiuan-Yau Su, Chia-Hao Chang, Jee-Gong Chen, Hsin-Tsung Hou, Chia-Hung Chen, Hui-Lung
贡献者:	化學系
关键词:	REDUCTION ENERALIZED GRADIENT APPROXIMATIONG TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD ULTRASOFT PSEUDOPOTENTIALS AMMONIA-SYNTHESIS BASIS-SET CATALYSTS TRANSITION HYDROCARBONS
日期:	2011-12
上传时间:	2012-09-04 11:07:10 (UTC+8)
摘要:	We have used spin-polarized density functional theory to investigate the adsorption and dissociation of N2O molecule on Fe(1 1 1) surface. Several adsorption geometries and sites were examined in detail. In our computational results, the Fe-N2O-eta(2)-[N-t(1,2), O-t(1)] exhibited the greatest adsorption energy, 1.16 eV, on Fe(1 1 1) surface, whereas the other binding modes still have effective adsorption and dissociation behaviors. For the N2O dissociation mechanisms, our calculated results indicate that the most favorable pathway is the production of N-2 + O fragments on the Fe(1 1 1) surface. Formation of NO + N is also possible, although this pathway involves a higher energy barrier. (C) 2011 Elsevier B.V. All rights reserved.
關聯:	COMPUTATIONAL MATERIALS SCIENCE Volume: 50 Issue: 12 Pages: 3311-3314
显示于类别:	[化學系所] 期刊論文

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