Physical Chemistry Chemical Physics · 2022 · 12 citations · 47 references
Natural SciencesChemical EngineeringChemistryCatalysisReaction EngineeringCatalyst DesignCatalytic MaterialsCatalytic MechanismsCatalytic Reaction EngineeringCatalytic Reaction KineticsSupported CatalystsCatalyst Promoter DesignCatalytic Energy ConversionDehydrogenationDehydrogenation CatalysisEnergy Barrier AnalysisSupported Dehydrogenation CatalystsZinc Catalysis
It can be concluded that the addition of a Zn promoter not only changed the reaction path of methanol dehydrogenation, but also reduced the energy barrier of the rate determining step and blocked the formation of the by-product CO effectively.
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
Natural Sciences, Chemistry, Physics +16
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
<i>Ab initio</i> energy-adjusted pseudopotentials for elements of groups 13–17
Andreas Bergner, Michael Dolg, W. Küchle et al. · Molecular Physics · 1993 · 2.8K citations
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