Citation: Xin LU, Xin XU, Nan Qin WANG, Qian Er ZHANG. An Ab Initio Study of N₂O Decomposition on MgO Catalyst[J]. Chinese Chemical Letters, ;1998, 9(6): 583-586. shu

An Ab Initio Study of N₂O Decomposition on MgO Catalyst

State Key Laboratory for Physical Chemistry of Solid Surfaces, Institute of Physical Chemistry, Department of Chemistry, Xiamen University, Xiamen 361005

Received Date: 27 October 1997

Fund Project: This work is partially supported by the National Natural Science Foundation of China (NNSFC) and the specific doctoral project foundation sponsored by the State Education Commission of China.

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 0_3c and O_4c atoms, but not on 0_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 "0₂^2-" species. The O-O bond stretching frequency is predicted to be in the range from 820 cm^-1 to 825 cm^-1.
- Ab initio calculation,
- N₂O decomposition,
- MgO catalyst
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