An ab initio study of N2O decomposition on MgO catalyst
- 化学化工－已发表论文 
Ab initio calculations based on density functional theory have been used to study the decompsition of N2O on MgO. The reaction is predicted to occur on O-3C and O-4C atoms, but not on O-5C atoms, with an activation barrier of 25-27 kcal/mol, in agreement with the experimental value of 35 kcal/mol. Natural bond orbital analysis shows that the reaction leaves O ad-atoms on those surface O anions to form a peroxide-like "O-2(2-)" species. The O-O bond stretching frequency is predicted to be in the range from 820 cm(-1) to 825 cm(-1).