引用本文:
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.
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.
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.
An Ab Initio Study of N2O Decomposition on MgO Catalyst
摘要:
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 03c and O4c atoms, but not on 05c 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 "022-" species. The O-O bond stretching frequency is predicted to be in the range from 820 cm-1 to 825 cm-1.
English
An Ab Initio Study of N2O Decomposition on MgO Catalyst
Abstract:
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 03c and O4c atoms, but not on 05c 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 "022-" species. The O-O bond stretching frequency is predicted to be in the range from 820 cm-1 to 825 cm-1.
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Key words:
- Ab initio calculation
- / N2O decomposition
- / MgO catalyst
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