Molybdenum carbide supported metal catalysts (Mn/MoxC; M = Co, Ni, Cu, Pd, Pt) – metal and surface dependent structure and stability

2020 ◽  
Vol 10 (9) ◽  
pp. 3029-3046
Author(s):  
Fan Wang ◽  
Teng Li ◽  
Yun Shi ◽  
Haijun Jiao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Molybdenum Carbide ◽  
Metal Catalysts ◽  
Supported Metal Catalysts ◽  
Functional Theory ◽  
Structure And Stability ◽  
Density Functional Theory Computations ◽  
Supported Metal

The surface and metal-dependent morphologies and energies of molybdenum carbide supported metal catalysts (Mn/MoxC; M = Co, Ni, Cu, Pd, Pt) have been systematically investigated on the basis of periodic density functional theory computations.

Mechanistic insights into α-branched amines formation with pivalic acid assisted C−H bond activation catalysed by Cp*Rh complexes

2021 ◽  
Author(s):  
Rongrong Li ◽  
Xinzheng Yang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Bond Activation ◽  
Pivalic Acid ◽  
Activation Mechanism ◽  
Functional Theory ◽  
Density Functional Theory Computations ◽  
Reaction Energies

Density functional theory computations revealed a pivalic acid assisted C−H bond activation mechanism for rhodium catalyzed formation of α-branched amines with C−C and C−N bond couplings. The reaction energies of...

The Variediene-Forming Carbocation Cyclization/Rearrangement Cascade

2017 ◽  
Vol 70 (4) ◽  
pp. 362 ◽  
Author(s):  
Young J. Hong ◽  
Dean J. Tantillo
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Density Functional ◽  
Energy Surface ◽  
Functional Theory ◽  
Density Functional Theory Computations

An energetically viable (on the basis of results from density functional theory computations) pathway to the diterpene variediene is described. Only one of the three secondary carbocations along this pathway is predicted to be a minimum on the potential energy surface.

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