| An Ab Initio Study of N_2O Decomposition on MgO Catalyst |
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| 引用本文： | Xin LU, Xin XU, Nan Qin WANG and Qian Er ZHANG(State Key Laboratory for Physical Chemistry of Solid Surfaces,Institute of Physical Chemistry,Department of Chemistry,Xiamen University,Xiamen 361005). An Ab Initio Study of N_2O Decomposition on MgO Catalyst[J]. 中国化学快报, 1998, 0(6) |
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| 作者姓名： | Xin LU Xin XU Nan Qin WANG and Qian Er ZHANG(State Key Laboratory for Physical Chemistry of Solid Surfaces Institute of Physical Chemistry Department of Chemistry Xiamen University Xiamen 361005) |
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| 作者单位： | State Key Laboratory for Physical Chemistry of Solid Surfaces，Institute of Physical Chemistry，Department of Chemistry，Xiamen University，Xiamen 361005 |
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| 摘 要： | Nl0isalwaysusedasoxidantinalotofoxidativecatalyticprocesses,suchastheoxidativecouplingofmethane(0CM),oxidativedehydr0genationofalkanesands0on,becauseitdecomPosestoprovideOadspeciesonmetal0xidecatalystsandleadstothespecificoxidativeselectivity.Forexample,itwasf0undthatf0rOCMreacti0nonMgOandLougOcatalystS,thereactiontemPeraturerequiredislowerwhenoneusesN20asoxidantthanusing0,'.TheunderstandingofN20dec0mposihon0nmetal0xidecatalystsandthepropertiesofthereIevant0adspeciesshouldbeagoodstarting…
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An Ab Initio Study of N_2O Decomposition on MgO Catalyst |
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| Xin LU, Xin XU, Nan Qin WANG and Qian Er ZHANG. An Ab Initio Study of N_2O Decomposition on MgO Catalyst[J]. Chinese Chemical Letters, 1998, 0(6) |
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| Authors: | Xin LU Xin XU Nan Qin WANG Qian Er ZHANG |
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| Abstract: | Ab initio calculations based on density functional theory have been used to study thedecompsition of N_2O on MgO. The reaction is predicted to occur on O_3c and O_(4c) atoms, but not onO_(5c) atoms, with an activation barrier of 25-27 kcal/mol, in agreement with the experimental valueof 35 kcal/mol. Natural bond orbital analysis shows that the reaction leaves O ad-atoms on thosesurface O anions to form a peroxide-like "O~2_(2-)" species. The )O-O bond stretching frequency ispredicted to be in the range from 820 cm(-1) to 825 cm(-1). |
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| Keywords: | Ab initio calculation N_2O decomposition MgO catalyst |
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