Benchmarking approximate density functional theory. I.s/d excitation energies in 3d transition metal cations

2005 ◽  
Vol 26 (14) ◽  
pp. 1505-1518 ◽  
Author(s):  
Max C. Holthausen
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Metal Cations ◽  
Excitation Energies ◽  
Transition Metal Cations ◽  
Functional Theory

Bond activation by group-11 transition-metal cations

2009 ◽  
Vol 87 (7) ◽  
pp. 806-817 ◽  
Author(s):  
G. Theodoor de Jong ◽  
F. Matthias Bickelhaupt
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Bond Activation ◽  
Chemical Reactivity ◽  
Metal Cations ◽  
Metal Species ◽  
Transition Metal Cations ◽  
Functional Theory ◽  
Reaction Barriers ◽  
Strain Model

We have computationally explored C–X bond activation by the group-11 transition-metal cations Cu+, Ag+, and Au+, and, for comparison, Pd, using relativistic density functional theory (DFT) at ZORA-BLYP/TZ2P. Oxidative insertion of the second-row transition-metal species Ag+ and Pd leads, for a given bond, to the highest overall reaction barriers. On the other hand, if we compare the different bonds oxidative insertion into the C–F bond is associated with (one of the) highest overall barriers whereas insertion into the C–Cl bond leads to the lowest overall barrier for any transition metal. The main trends in reactivity are rationalized using the activation strain model of chemical reactivity, which is an extension of the fragment approach to reaction profiles. In this model, the shape of the reaction profile ΔE(ζ) and the height of the overall reaction barrier ΔE≠ = ΔE(ζ=ζTS) are interpreted in terms of the strain energy ΔEstrain(ζ) associated with deforming the reactants along the reaction coordinate ζ plus the interaction energy ΔEint(ζ) between these deformed reactants: ΔE(ζ) = ΔEstrain(ζ) + ΔEint(ζ).

Density functional theory studies of transition metal doped Ti3N2 MXene monolayer

2021 ◽  
Vol 197 ◽  
pp. 110613
Author(s):  
Ijeoma Cynthia Onyia ◽  
Stella Ogochukwu Ezeonu ◽  
Dmitri Bessarabov ◽  
Kingsley Onyebuchi Obodo
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Functional Theory ◽  
Metal Doped

scholarly journals Probing the activity of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni) towards the oxygen reduction reaction by density functional theory

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3174-3182
Author(s):  
Siwei Yang ◽  
Chaoyu Zhao ◽  
Ruxin Qu ◽  
Yaxuan Cheng ◽  
Huiling Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Co Doped

In this study, a novel type oxygen reduction reaction (ORR) electrocatalyst is explored using density functional theory (DFT); the catalyst consists of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni).

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