Density functional theory analysis of selective adsorption of AsH3 on transition metal-doped graphene

2019 ◽  
Vol 25 (5) ◽  
Author(s):  
Yuan Li ◽  
Xin Sun ◽  
Lingling Zhou ◽  
Ping Ning ◽  
Lihong Tang
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Selective Adsorption ◽  
Theory Analysis ◽  
Functional Theory ◽  
Doped Graphene ◽  
Metal Doped

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).

Adsorption of molecular oxygen on VIIIB transition metal-doped graphene: A DFT study

2014 ◽  
Vol 28 (30) ◽  
pp. 1450237 ◽  
Author(s):  
F. Nasehnia ◽  
M. Seifi
Keyword(s):  
Transition Metal ◽  
Molecular Oxygen ◽  
Density Functional ◽  
Atomic Charge ◽  
Considerable Change ◽  
Graphene Sheets ◽  
Functional Theory ◽  
Doped Graphene ◽  
Charge Analysis ◽  
Metal Doped

Adsorption of molecular oxygen with a triplet ground state on Fe -, Co -, Ni -, Ru -, Rh -, Pd -, OS -, Ir - and Pt -doped graphene is studied using density functional theory (DFT) calculations. The calculations show that O 2 molecule is chemisorbed on the doped graphene sheets with large adsorption energies ranging from -0.653 eV to -1.851 eV and the adsorption process is irreversible. Mulliken atomic charge analysis of the structure shows that charge transfer from doped graphene sheets to O 2 molecule. The amounts of transferred charge are between 0.375e- to 0.650e-, indicating a considerable change in the structures conductance. These results imply that the effect of O 2 adsorption on transition metal-doped graphene structures can alter the possibility of using these materials as a toxic-gas (carbon monoxide, hydrogen fluoride, etc.) sensor.

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