Kinetics of reaction with water vapor and ab initio study of titanium beryllide

2007 ◽  
Vol 367-370 ◽  
pp. 1057-1062 ◽  
Author(s):  
K. Munakata ◽  
H. Kawamura ◽  
M. Uchida
Keyword(s):  
Water Vapor ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Reaction With Water ◽  
Kinetics Of Reaction ◽  
Kinetics Of

Ab Initio Study on the Kinetics of Hydrogen Abstraction for the H + Alkene → H2+ Alkenyl Reaction Class

2007 ◽  
Vol 111 (11) ◽  
pp. 2156-2165 ◽  
Author(s):  
Lam K. Huynh ◽  
Sylwester Panasewicz ◽  
Artur Ratkiewicz ◽  
Thanh N. Truong
Keyword(s):  
Ab Initio ◽  
Hydrogen Abstraction ◽  
Ab Initio Study ◽  
Kinetics Of

Study on Kinetics of Reaction between ZrNi5 and Water Vapor

2012 ◽  
Vol 581-582 ◽  
pp. 694-697
Author(s):  
Yong Yao ◽  
De Li Luo ◽  
Zhi Yong Huang ◽  
Jiang Feng Song
Keyword(s):  
Water Vapor ◽  
Reaction Rate ◽  
Arrhenius Equation ◽  
Tritiated Water ◽  
First Order ◽  
Order Chemical Reaction ◽  
First Order Chemical Reaction ◽  
Kinetics Of Reaction ◽  
Reaction Activation Energy ◽  
Kinetics Of

In order to evaluate the feasibility of tritium recovery from tritiated water by thermochemical decomposition using ZrNi5, the kinetics of reaction between ZrNi5 and water vapor was studied by thermogravimetric method in the temperature range from 673K to 823K. The result shows that reaction rate increased significantly with the increasing of temperature and H2O concentration; the reaction mechanism for ZrNi5 can be described by the first-order chemical reaction, and the reaction is first order for H2O concentration. The reaction activation energy of ZrNi5 is 55.8kJ/mol calculated from the Arrhenius equation.

Experimental and ab Initio Study of the HO2·CH3OH Complex:  Thermodynamics and Kinetics of Formation†

2006 ◽  
Vol 110 (21) ◽  
pp. 6948-6959 ◽  
Author(s):  
Lance E. Christensen ◽  
Mitchio Okumura ◽  
Jaron C. Hansen ◽  
Stanley P. Sander ◽  
Joseph S. Francisco
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Thermodynamics And Kinetics ◽  
Kinetics Of Formation ◽  
Kinetics Of

Reaction mechanisms and kinetics of the iminovinylidene radical with NO: Ab initio study

2014 ◽  
Vol 140 (20) ◽  
pp. 204316
Author(s):  
Ming-Kai Hsiao ◽  
Yi-Hua Chung ◽  
Yu-Ming Hung ◽  
Hui-Lung Chen
Keyword(s):  
Ab Initio ◽  
Reaction Mechanisms ◽  
Ab Initio Study ◽  
Kinetics Of

Application of SQMFF Vibrational Calculations to Transition States:  DFT and ab Initio Study of the Kinetics of Methyl Azide and Ethyl Azide Thermolysis

1998 ◽  
Vol 102 (7) ◽  
pp. 1146-1151 ◽  
Author(s):  
Juan F. Arenas ◽  
Juan C. Otero ◽  
Adelaida Sánchez-Gálvez ◽  
Juan Soto ◽  
Pedro Viruela
Keyword(s):  
Ab Initio ◽  
Transition States ◽  
Ab Initio Study ◽  
Kinetics Of
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