Kinetic models for catalytic reactions from first principles: benzene hydrogenation

2004 ◽  
Vol 102 (3) ◽  
pp. 267-272 ◽  
Author(s):  
Mark Saeys † ◽  
Joris W. Thybaut ◽  
Matthew Neurock ◽  
Guy B. Marin
Keyword(s):  
First Principles ◽  
Kinetic Models ◽  
Catalytic Reactions ◽  
Benzene Hydrogenation

Energetics and kinetics of Cu atoms and clusters on the Si(111)-7 × 7 surface: first-principles calculations

2016 ◽  
Vol 18 (27) ◽  
pp. 18549-18554 ◽  
Author(s):  
Xiao-Yan Ren ◽  
Chun-Yao Niu ◽  
Wei-Guang Chen ◽  
Ming-Sheng Tang ◽  
Jun-Hyung Cho
Keyword(s):  
Thin Film ◽  
Crystal Growth ◽  
First Principles ◽  
Self Assembly ◽  
Catalytic Reactions ◽  
Semiconductor Surface ◽  
First Principles Calculations ◽  
Metal Atoms ◽  
Thin Film Epitaxy ◽  
Kinetics Of

Exploring the properties of noble metal atoms and nano- or subnano-clusters on the semiconductor surface is of great importance in many surface catalytic reactions, self-assembly processes, crystal growth, and thin film epitaxy.

Global investigation of potential energy surfaces for the pyrolysis of C1–C3 hydrocarbons: toward the development of detailed kinetic models from first principles

2015 ◽  
Vol 17 (41) ◽  
pp. 27789-27805 ◽  
Author(s):  
Mikhail N. Ryazantsev ◽  
Adeel Jamal ◽  
Satoshi Maeda ◽  
Keiji Morokuma
Keyword(s):  
Potential Energy ◽  
First Principles ◽  
Kinetic Models ◽  
Potential Energy Surfaces ◽  
Computational Investigation ◽  
Bottom Up ◽  
Energy Surfaces

Detailed kinetic models (DKMs) are the most fundamental “bottom-up” approaches to computational investigation of the pyrolysis and oxidation of fuels.

Methane Dehydrogenation by Niobium Ions: A First-Principles Study of the Gas-Phase Catalytic Reactions

2013 ◽  
Vol 32 (4) ◽  
pp. 989-999 ◽  
Author(s):  
K. J. de Almeida ◽  
T. C. Ramalho ◽  
J. L. Neto ◽  
R. T. Santiago ◽  
V. C. Felicíssimo ◽  
...  
Keyword(s):  
Gas Phase ◽  
First Principles ◽  
Catalytic Reactions ◽  
First Principles Study
Sign in / Sign up

Export Citation Format

Share Document