Ab Initio Group Contribution Method for Activation Energies of Hydrogen Abstraction Reactions

ChemPhysChem ◽  
2006 ◽  
Vol 7 (1) ◽  
pp. 188-199 ◽  
Author(s):  
Mark Saeys ◽  
Marie-Françoise Reyniers ◽  
Veronique Van Speybroeck ◽  
Michel Waroquier ◽  
Guy B. Marin
Keyword(s):  
Ab Initio ◽  
Hydrogen Abstraction ◽  
Activation Energies ◽  
Group Contribution ◽  
Group Contribution Method

Ab initio group contribution method for activation energies for radical additions

AIChE Journal ◽  
2004 ◽  
Vol 50 (2) ◽  
pp. 426-444 ◽  
Author(s):  
Mark Saeys ◽  
Marie-Fran�oise Reyniers ◽  
Guy B. Marin ◽  
Veronique Van Speybroeck ◽  
Michel Waroquier
Keyword(s):  
Ab Initio ◽  
Activation Energies ◽  
Group Contribution ◽  
Group Contribution Method

scholarly journals Effect of Nitrogen on the Growth of (100)-, (110)-, and (111)-Oriented Diamond Films

2020 ◽  
Vol 11 (1) ◽  
pp. 126
Author(s):  
Jen-Chuan Tung ◽  
Tsung-Che Li ◽  
Yen-Jui Teseng ◽  
Po-Liang Liu
Keyword(s):  
Growth Mechanism ◽  
Density Functional ◽  
Film Growth ◽  
Hydrogen Abstraction ◽  
Diamond Films ◽  
Activation Energies ◽  
Diamond Surface ◽  
Nitrogen Doped ◽  
Nitrogen Substitution ◽  
Diamond Film Growth

The aim of this research is the study of hydrogen abstraction reactions and methyl adsorption reactions on the surfaces of (100), (110), and (111) oriented nitrogen-doped diamond through first-principles density-functional calculations. The three steps of the growth mechanism for diamond thin films are hydrogen abstraction from the diamond surface, methyl adsorption on the diamond surface, and hydrogen abstraction from the methylated diamond surface. The activation energies for hydrogen abstraction from the surface of nitrogen-undoped and nitrogen-doped diamond (111) films were −0.64 and −2.95 eV, respectively. The results revealed that nitrogen substitution was beneficial for hydrogen abstraction and the subsequent adsorption of methyl molecules on the diamond (111) surface. The adsorption energy for methyl molecules on the diamond surface was generated during the growth of (100)-, (110)-, and (111)-oriented diamond films. Compared with nitrogen-doped diamond (100) films, adsorption energies for methyl molecule adsorption were by 0.14 and 0.69 eV higher for diamond (111) and (110) films, respectively. Moreover, compared with methylated diamond (100), the activation energies for hydrogen abstraction were by 0.36 and 1.25 eV higher from the surfaces of diamond (111) and (110), respectively. Growth mechanism simulations confirmed that nitrogen-doped diamond (100) films were preferred, which was in agreement with the experimental and theoretical observations of diamond film growth.

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
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