FeO^＋(^6Σ^＋)催化CO还原N2O的理论研究  

Theoretical Studies on the Reduction of N_2O by CO on FeO^+(~6Σ^+)

作　　者：王瑶[1] 傅钢[1] 陈浙宁[1] 万惠霖[1] 

机构地区：[1]固体表面物理化学国家重点实验室,厦门大学化学化工学院,厦门361005

出　　处：《高等学校化学学报》2008年第12期2365-2370,共6页Chemical Journal of Chinese Universities

基　　金：国家“九七三”计划(批准号:2005CB221408);国家自然科学基金(批准号:20503022,20433030);固体表面物理化学国家重点实验室开放课题资助

摘　　要：在B3LYP/6-311+G(2d)//B3LYP/6-31G(d)计算水平下,考察了FeO+(6Σ+)分子如何催化CO还原N2O微观机理.计算结果表明,FeO+(6Σ+)是一种有效的催化剂,其可从N2O中夺取一个O原子,然后再传递给CO,完成整个氧转移过程.结果发现,反应中可能生成各种过氧[Fe(O2)+]或双端氧(OFeO+)物种,其中前者比较稳定,后者更活泼.The reduction of N2O by CO was investigated at the level of B3LYP/6-311＋G（2d）//B3LYP/6-31G（d）,using FeO＋ as a model catalyst.The calculation results show that FeO＋ is an effective catalyst which can pick up the O atom from N2O and then deliver it to CO to accomplish the overall O-transfer.Two species,Fe（O2）＋ and OFeO＋,were located during the reactions.While Fe（O2）＋ is found to be more stable than OFeO＋;the latter is shown to be more active than the former.

关 键 词：FeO+ 氧转移 N2O催化还原 

分 类 号：O641[理学—物理化学]