Concepedia

A density functional theory based elementary reaction mechanism for early steps of Fischer-Tropsch synthesis over cobalt catalyst. 1. Reaction kinetics

Alireza Asiaee, Kenneth M. Benjamin

Molecular Catalysis · 2017 · 13 citations · 48 references

Concepts

Natural SciencesChemical EngineeringChemistryCatalysisChemical KineticsTheoretical ChemistryCatalytic MechanismsCatalytic Reaction EngineeringCatalytic Reaction KineticsChemical Reaction KineticsDensity Functional TheoryReaction MechanismsCatalytic Reaction MechanismsCobalt CatalysisDensity Functional Theory In CatalysisElementary Reaction MechanismsElementary Reaction StepsFischer-tropsch SynthesisTransition Metal-catalyzed Synthesis

References

48

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

Natural Sciences, Physics, Computational Electromagnetics +6

Accurate and simple analytic representation of the electron-gas correlation energy

John P. Perdew, Yue Wang · Physical review. B, Condensed matter · 1992 · 24.9K citations

Natural Sciences, Physics, Computational Physics +14

From molecules to solids with the DMol3 approach

B. Delley · The Journal of Chemical Physics · 2000 · 10.9K citations · Full text

Natural Sciences, Chemistry, Physics +12

The Fischer–Tropsch process: 1950–2000

Catalysis Today · 2002 · 2K citations

Engineering, Chemical Engineering, Chemical Kinetics +5

The synchronous-transit method for determining reaction pathways and locating molecular transition states

Thomas A. Halgren, William N. Lipscomb · Chemical Physics Letters · 1977 · 2K citations

Natural Sciences, Chemistry, Computational Chemistry +12