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dc.contributor.authorNguyen, Hue M. T.en_US
dc.contributor.authorTang, Hsin-Yuen_US
dc.contributor.authorHuang, Wen-Feien_US
dc.contributor.authorLin, M. C.en_US
dc.date.accessioned2014-12-08T15:36:07Z-
dc.date.available2014-12-08T15:36:07Z-
dc.date.issued2014-05-01en_US
dc.identifier.issn2210-271Xen_US
dc.identifier.urihttp://dx.doi.org/10.1016/j.comptc.2014.02.015en_US
dc.identifier.urihttp://hdl.handle.net/11536/24456-
dc.description.abstract(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.en_US
dc.language.isoen_USen_US
dc.subjectReaction mechanismen_US
dc.subject(CH3)(3)Al(TMA)en_US
dc.subjectO-2en_US
dc.subjectH2O and dimethylaluminum (DMA) DFTen_US
dc.subject(B3LYP)en_US
dc.subject(U)CCSD(T)en_US
dc.subjectPotential energy surfaceen_US
dc.titleMechanisms for reactions of trimethylaluminum with molecular oxygen and wateren_US
dc.typeArticleen_US
dc.identifier.doi10.1016/j.comptc.2014.02.015en_US
dc.identifier.journalCOMPUTATIONAL AND THEORETICAL CHEMISTRYen_US
dc.citation.volume1035en_US
dc.citation.issueen_US
dc.citation.spage39en_US
dc.citation.epage43en_US
dc.contributor.department應用化學系zh_TW
dc.contributor.departmentDepartment of Applied Chemistryen_US
dc.identifier.wosnumberWOS:000335876100006-
dc.citation.woscount0-
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