| Conversion of N2O to N2 on MgO （001） Surface with Vacancy： A DFT Study |
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| 引用本文： | 徐艺军,李俊篯,章永凡.Conversion of N2O to N2 on MgO （001） Surface with Vacancy： A DFT Study[J].中国化学,2003,21(9):1123-1129. |
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| 作者姓名： | 徐艺军 李俊篯 章永凡 |
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| 作者单位： | [1]ChemistryDepartment,FuzhouUnivers-ity,Fuzhou,Fujian350002,China [2]StateKeyLaboratoryofStructuralChem:tstry,Fuzhou,Fujian350002,China |
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| 基金项目： | theNationalNaturalScienceFoundationofChina (Nos .2 99730 0 6and 2 0 2 730 313)andtheFoundationofStateKeyLaboratoryofStructuralChemistry |
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| 摘 要： | The adsorption and decomposition of NzO at regular and defect sites of MgO (001) surface have been studied using cluster models embedded in a large array of point charges (PCs) by DFT/B3LYP method. The results indicate that the MgO (001)surface with oxygen vacancies exhibits high catalytic reactivity toward N2O adsorptive-decomposition. It is different from the regular MgO surface or the surface with magnesium vacancies.Much elongation of O—N bond of N2O after adsorption at oxy-gen vacancy site with O end down shows that O—N bond has been broken with concurrent production of N2, leaving a regu-lar site instead of the original oxygen vacancy site (F center ).The MgO (001) surface with magnesium vacancies hardly ex-hibits catalytic reactivity. It can be concluded that N2O dissoci-ation likely occurs at oxygen vacancy sites of MgO (001) sur-face, which is consistent with the generally accepted viewpoint in the experiments. The potential energy surface (PES) reflects that the dissociation process of N2O does not virtually need to surmount a given energy barrier.
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| 关 键 词： | N2O N2 MgO 分子转化 密度泛函理论 NO 势能表面 金属氧化物 脱氮 |
Conversion of N_2O to N_2 on MgO (001) Surface with Vacancy: A DFT Study |
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| XU,Yi-Jun LI,Jun-Qian ZHANG,Yong-Fan Chemistry.Conversion of N_2O to N_2 on MgO (001) Surface with Vacancy: A DFT Study[J].Chinese Journal of Chemistry,2003,21(9):1123-1129. |
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| Authors: | XU Yi-Jun LI Jun-Qian ZHANG Yong-Fan Chemistry |
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| Institution: | XU,Yi-Jun LI,Jun-Qian ZHANG,Yong-Fan Chemistry Department,Fuzhou University,Fuzhou,Fujian 350002,China |
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| Abstract: | State Key Laboratory of Structural Chemistry, Fuzhou, Fujian 350002, China The adsorption and decomposition of N 2O at regular and defect sites of MgO (001) surface have been studied using cluster models embedded in a large array of point charges (PCs) by DFT/B3LYP method. The results indicate that the MgO (001) surface with oxygen vacancies exhibits high catalytic reactivity toward N 2O adsorptive-decomposition. It is different from the regular MgO surface or the surface with magnesium vacancies. Much elongation of O-N bond of N 2O after adsorption at oxygen vacancy site with O end down shows that O-N bond has been broken with concurrent production of N 2, leaving a regular site instead of the original oxygen vacancy site (F center). The MgO (001) surface with magnesium vacancies hardly exhibits catalytic reactivity. It can be concluded that N 2O dissociation likely occurs at oxygen vacancy sites of MgO (001) surface, which is consistent with the generally accepted viewpoint in the experiments. The potential energy surface (PES) reflects that the dissociation process of N 2O does not virtually need to surmount a given energy barrier. |
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| Keywords: | N 2O N 2 MgO (001) surface density functional theory |
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