Density functional theory as a practical tool for the study of elementary reaction steps in organometallic chemistry

1991 ◽  
Vol 63 (6) ◽  
pp. 873-878 ◽  
Author(s):  
Tom Ziegler
Keyword(s):  
Density Functional Theory ◽  
Organometallic Chemistry ◽  
Density Functional ◽  
Elementary Reaction ◽  
Functional Theory ◽  
Practical Tool

scholarly journals Density Functional Theory Based Micro- and Macro-Kinetic Studies of Ni-Catalyzed Methanol Steam Reforming

Catalysts ◽  
2020 ◽  
Vol 10 (3) ◽  
pp. 349 ◽  
Author(s):  
Changming Ke ◽  
Zijing Lin
Keyword(s):  
Density Functional Theory ◽  
Steam Reforming ◽  
Density Functional ◽  
Reaction Pathway ◽  
Elementary Reaction ◽  
Main Reaction ◽  
Methanol Steam Reforming ◽  
Surface Species ◽  
Functional Theory ◽  
Microkinetic Model

The intrinsic mechanism of Ni-catalyzed methanol steam reforming (MSR) is examined by considering 54 elementary reaction steps involved in MSR over Ni(111). Density functional theory computations and transition state theory analyses are performed on the elementary reaction network. A microkinetic model is constructed by combining the quantum chemical results with a continuous stirring tank reactor model. MSR rates deduced from the microkinetic model agree with the available experimental data. The microkinetic model is used to identify the main reaction pathway, the rate determining step, and the coverages of surface species. An analytical expression of MSR rate is derived based on the dominant reaction pathway and the coverages of surface species. The analytical rate equation is easy to use and should be very helpful for the design and optimization of the operating conditions of MSR.

The 1994 Alcan Award Lecture Density functional theory as a practical tool in studies of organometallic energetics and kinetics. Beating the heavy metal blues with DFT

1995 ◽  
Vol 73 (6) ◽  
pp. 743-761 ◽  
Author(s):  
Tom Ziegler
Keyword(s):  
Density Functional Theory ◽  
Heavy Metal ◽  
Electron Capture ◽  
Conformational Changes ◽  
Density Functional ◽  
Molecular Vibrations ◽  
Electronic Excitations ◽  
Bond Energies ◽  
Functional Theory ◽  
Practical Tool

An evaluation is given of approximate density functional theory as a practical tool in studies on organometallic energetics and kinetics. The evaluation covers electronic excitations and ionizations, electron capture, conformational changes, molecular vibrations, and bond energies, as well as reaction profiles. Keywords: density functional theory, energetics, kinetics, organometallic, catalysis.

Sign in / Sign up

Export Citation Format

Share Document