Estimation of Rate Constants for Radical Degradation of Aromatic Pollutants by Density Functional Theory

2011 ◽  
Author(s):  
Jian-Lin Jiang ◽  
Xiang-An Yue ◽  
Qiu-Fen Chen
Keyword(s):  
Density Functional Theory ◽  
Rate Constants ◽  
Density Functional ◽  
Functional Theory ◽  
Aromatic Pollutants ◽  
Radical Degradation

Hydrogen Abstraction Reactions from Phenolic Compounds by Peroxyl Radicals: Multireference Character and Density Functional Theory Rate Constants

2015 ◽  
Vol 120 (27) ◽  
pp. 4634-4642 ◽  
Author(s):  
Annia Galano ◽  
Leonardo Muñoz-Rugeles ◽  
Juan Raul Alvarez-Idaboy ◽  
Junwei Lucas Bao ◽  
Donald G. Truhlar
Keyword(s):  
Density Functional Theory ◽  
Phenolic Compounds ◽  
Rate Constants ◽  
Density Functional ◽  
Hydrogen Abstraction ◽  
Peroxyl Radicals ◽  
Functional Theory

scholarly journals Conversion of methane to benzene in CVI by density functional theory study

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Kun Li ◽  
Hejun Li ◽  
Ningning Yan ◽  
Tiyuan Wang ◽  
Wei Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Rate Constants ◽  
Density Functional ◽  
Reaction Pathway ◽  
Chemical Species ◽  
State Theory ◽  
Chemical Vapor Infiltration ◽  
Basis Set ◽  
Functional Theory ◽  
Conversion Of Methane

AbstractA density functional theory (DFT) study was employed to explore the mechanism of the conversion of methane to benzene in chemical vapor infiltration (CVI) based on the concluded reaction pathways from C1-species to C6-species. The geometry optimization and vibrational frequency analysis of all the chemical species and transition states (TS) were performed with B3LYP along with a basis set of 6–311 +G(d, p), and Gaussian 09 software was used to perform the study. The rate constants were calculated by KiSThelP according to the conventional transition state theory (TST), and the Wigner method was applied to acquire the tunneling correction factors. Then the rate constants were fitted to the modified Arrhenius expression in the temperature range of 800–2000 K. As for the barrierless reactions calculated in this paper, the rate constants were selected from the relating references. Through the energetic and kinetic calculations, the most favorable reaction pathway for benzene formation from methane was determined, which were mainly made of the unimolecular dissociation. The conversion trend from C1-species to C4-species is mainly guided by a strong tendency to dehydrogenation and the pathways from C4-species to C6-species are all presumed to be able to produce C6H6 molecule.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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