Electronic effects of transition metal dopants on Fe(100) and Fe5C2(100) surfaces for CO activation

2020 ◽  
Vol 10 (7) ◽  
pp. 2047-2056
Author(s):  
Huiyong Gong ◽  
Yurong He ◽  
Junqing Yin ◽  
Suyao Liu ◽  
Ming Qing ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Electronic Effects ◽  
Functional Theory ◽  
Co Dissociation ◽  
Co Activation ◽  
Spin Polarized ◽  
Density Functional Theory Computations ◽  
Metal Doped

Spin polarized density functional theory computations were performed to elucidate electronic effects based on first-row transition metal doped Fe(100) and Fe5C2(100) surfaces for CO dissociation.

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

Oxygen-evolution reactions (OER) on transition-metal-doped Fe3Co(PO4)4 iron-phosphate surfaces: a first-principles study

2021 ◽  
Author(s):  
Yogeshwaran Krishnan ◽  
Sateesh Bandaru ◽  
Niall J. English
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Evolution ◽  
First Principles ◽  
Density Functional ◽  
Iron Phosphate ◽  
Functional Theory ◽  
First Principles Study ◽  
Metal Doped ◽  
Catalyst Surfaces

A series of transition-metal-doped Fe1−xMxCo(PO4)4(010) and Fe3Co1−xMx(PO4)4(010) electro-catalyst surfaces (with M = Mn, Os, Ru, Rh and Ir) have been modelled via density-functional theory (DFT) to gauge their oxygen-evolution reactions (OER).

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