The area of reaction mechanism discovery simulation has taken considerable strides in
recent years. Novel methods that make hypotheses for elementary steps and …

In this paper, kinetic modeling techniques for complex chemical processes are reviewed.
After a brief historical overview of chemical kinetics, an overview is given of the theoretical …

Electronic structure calculations based on Density Functional Theory (DFT) are increasingly
used to probe reaction mechanisms on catalyst surfaces. These calculations provide …

Evidence from density functional theory calculations that the main reaction pathway for the
Fischer− Tropsch process on Co {0001} is not the carbide mechanism but an alternative …

Nickel has been reviewed as a catalyst and promoter in the Fischer-Tropsch synthesis
(FTS). The main obstacle to its industrial application is the formation of volatile carbonyls …

The heats of adsorption of different C1 and C2 molecules assumed to be present during the
initial steps of the Fischer–Tropsch synthesis and activation energies for elementary steps …

Density functional theory (DFT) calculations and temperature programmed desorption (TPD)
experiments were performed to study the adsorption of hydrogen on the Co (111) and Co …

The application of molecular modeling in heterogeneous catalysis research as a
complement to experimental studies has grown rapidly in recent years. This review …

Kinetic models are powerful tools, widely applied in many different fields of chemical
engineering and industrial chemistry. These models are typically expressed as large …

(Figure Presented) Common staging point: Results of DFT studies on surface-catalyzed
processes indicate that oxymethylidyne species (CHO) are intermediates in both the …