Conversion of N2O to N2 on MgO (001) surface with vacancy: A DFT study

✍ Scribed by Yi-Jun Xu; Jun-Qian Li; Yong-Fan Zhang

• Publisher: John Wiley and Sons
• Year: 2010
• Tongue: English
• Weight: 669 KB
• Volume: 21
• Category: Article
• ISSN: 0256-7660
• DOI: 10.1002/cjoc.20030210905

✦ Synopsis

State Key Laboratory of

Structural Chemistry, Fuzhou , Fujhn 350002, China 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 DFTn3LYP method. The results indicate that the MgO (001 ) surface with oxygen vacancies exhibits high catalytic reactivity toward N20 adsorptive-decomposition. It is different from the regular MgO surface or the surface with magnesium vacancies. Much elongation of 0-N bond of N20 after adsorption at oxygen vacancy site with 0 end down shows that 0-N bond has been broken with concurrent production of N2, 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 N20 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 (PB) reflects that the dissociation process of N20 does not virtually need to surmount a given energy barrier.