Effect of Inclusion of Water Molecules Associated on Mechanism of H2O2+NH3H2O+ONH3

Chem. J. Chinese Universities ›› 2010, Vol. 31 ›› Issue (9): 1820.

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Effect of Inclusion of Water Molecules Associated on Mechanism of H₂O₂+NH₃H₂O+ONH₃

CHANG Gang, WANG Bin-Ju, ZHANG Jun, XIA Wen-Sheng*, WAN Hui-Lin^*

State Key Laboratory for Physical Chemistry of Solid Surfaces, National Engineering Laboratory for Green Chemical Productions of Alcohols-Ethers-Esters, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China

Received:2009-03-01 Online:2010-09-10 Published:2010-09-10
Contact: XIA Wen-Sheng. E-mail: wsxia@xmu.edu.cn; WAN Hui-Lin. E-mail: hlwan@xmu.edu.cn
Supported by:
国家“九七三”计划项目(批准号: 2005CB221408, 2010CB732303)和福建省自然科学基金(批准号: 2007J0168 E0710027)资助.

Abstract

Abstract: The two possible mechanisms(whether oxygen transfers prior to hydrogen migration) of reaction H₂O₂+NH₃NH₃O+H₂O with explicit inclusion of water molecules associated are investigated by means of quantum chemistry calculations. The results show that two-step mechanism(H migration prior to O transfer) is preferred to one-step mechanism, and the reaction barrier is significantly affected by the geometric arrangement and the number of water molecules associated with reactants. When the number of water molecules associated is 5, the barrier reaches to the lowest value, which, after solvent effect correction, is comparable to the experimental results reported. The contribution from solvent effect is related to the reaction mechanisms and the number of water molecules associated.

Key words: Water molecule asociated, H2O2, NH3, Mechanism, Density functional theory

TrendMD:

CHANG Gang, WANG Bin-Ju, ZHANG Jun, XIA Wen-Sheng*, WAN Hui-Lin*. Effect of Inclusion of Water Molecules Associated on Mechanism of H₂O₂+NH₃H₂O+ONH₃[J]. Chem. J. Chinese Universities, 2010, 31(9): 1820.

References

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Effect of Inclusion of Water Molecules Associated on Mechanism of H₂O₂+NH₃H₂O+ONH₃

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