標題: Mechanisms for reactions of trimethylaluminum with molecular oxygen and water
作者: Nguyen, Hue M. T.
Tang, Hsin-Yu
Huang, Wen-Fei
Lin, M. C.
應用化學系
Department of Applied Chemistry
關鍵字: Reaction mechanism;(CH3)(3)Al(TMA);O-2;H2O and dimethylaluminum (DMA) DFT;(B3LYP);(U)CCSD(T);Potential energy surface
公開日期: 1-May-2014
摘要: (CH3)(3)Al(TMA) has been employed for preparation of various thin films. It is also known to be hypergolic in the air. To unveil the hypergolic phenomenon, the mechanism for the reaction of TMA with O-2 and/or H2O molecules is studied using computational quantum methods. Our results show that TMA reacts with water much faster than with O-2, and water is not an efficient catalyst to help O-2 reacting with TMA. The reactions of TMA with water and oxygen molecules can undergo subsequent ones in the air. However, the barrier predicted for production of CH3 was found to be too high for combustion initiation under the ambient condition. (c) 2014 Elsevier B.V. All rights reserved.
URI: http://dx.doi.org/10.1016/j.comptc.2014.02.015
http://hdl.handle.net/11536/24456
ISSN: 2210-271X
DOI: 10.1016/j.comptc.2014.02.015
期刊: COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume: 1035
Issue: 
起始頁: 39
結束頁: 43
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