Mechanisms for reactions of trimethylaluminum with molecular oxygen and water

Hue M.T. Nguyen; Hsin Yu Tang; Wen Fei Huang; Ming-Chang Lin

doi:10.1016/j.comptc.2014.02.015

Mechanisms for reactions of trimethylaluminum with molecular oxygen and water

Hue M.T. Nguyen^*, Hsin Yu Tang, Wen Fei Huang, Ming-Chang Lin

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摘要

(CH₃)₃Al (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 O₂ and/or H₂O molecules is studied using computational quantum methods. Our results show that TMA reacts with water much faster than with O₂, and water is not an efficient catalyst to help O₂ 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.

原文	English
頁（從 - 到）	39-43
頁數	5
期刊	Computational and Theoretical Chemistry
卷	1035
DOIs	https://doi.org/10.1016/j.comptc.2014.02.015
出版狀態	Published - 1 5月 2014

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10.1016/j.comptc.2014.02.015

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title = "Mechanisms for reactions of trimethylaluminum with molecular oxygen and water",

abstract = "(CH3)3Al (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 O2 and/or H2O molecules is studied using computational quantum methods. Our results show that TMA reacts with water much faster than with O2, and water is not an efficient catalyst to help O2 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.",

keywords = "(CH)Al (TMA), (U)CCSD(T), HO and dimethylaluminum (DMA) DFT (B3LYP), O, Potential energy surface, Reaction mechanism",

author = "Nguyen, {Hue M.T.} and Tang, {Hsin Yu} and Huang, {Wen Fei} and Ming-Chang Lin",

year = "2014",

month = may,

day = "1",

doi = "10.1016/j.comptc.2014.02.015",

language = "English",

volume = "1035",

pages = "39--43",

journal = "Computational and Theoretical Chemistry",

issn = "2210-271X",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Mechanisms for reactions of trimethylaluminum with molecular oxygen and water

AU - Nguyen, Hue M.T.

AU - Tang, Hsin Yu

AU - Huang, Wen Fei

AU - Lin, Ming-Chang

PY - 2014/5/1

Y1 - 2014/5/1

N2 - (CH3)3Al (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 O2 and/or H2O molecules is studied using computational quantum methods. Our results show that TMA reacts with water much faster than with O2, and water is not an efficient catalyst to help O2 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.

AB - (CH3)3Al (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 O2 and/or H2O molecules is studied using computational quantum methods. Our results show that TMA reacts with water much faster than with O2, and water is not an efficient catalyst to help O2 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.

KW - (CH)Al (TMA)

KW - (U)CCSD(T)

KW - HO and dimethylaluminum (DMA) DFT (B3LYP)

KW - O

KW - Potential energy surface

KW - Reaction mechanism

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U2 - 10.1016/j.comptc.2014.02.015

DO - 10.1016/j.comptc.2014.02.015

M3 - Article

AN - SCOPUS:84897888807

SN - 2210-271X

VL - 1035

SP - 39

EP - 43

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

ER -

Mechanisms for reactions of trimethylaluminum with molecular oxygen and water

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