Heteroatom-Doped Transition Metal Nitrides for CO Electrochemical Reduction: A Density Functional Theory Screening Study

2020 ◽  
Vol 124 (48) ◽  
pp. 26344-26351
Author(s):  
Mohammadreza Karamad ◽  
Amir Barati Farimani ◽  
Rishikesh Magar ◽  
Samira Siahrostami ◽  
Ian D. Gates
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Electrochemical Reduction ◽  
Density Functional ◽  
Metal Nitrides ◽  
Transition Metal Nitrides ◽  
Functional Theory ◽  
Screening Study

Theoretical study on the structural, electronic and physical properties of layered alkaline-earth-group-4 transition-metal nitrides AEMN2

RSC Advances ◽  
2014 ◽  
Vol 4 (60) ◽  
pp. 31981-31987 ◽  
Author(s):  
Esther Orisakwe ◽  
Bruno Fontaine ◽  
Duncan H. Gregory ◽  
Régis Gautier ◽  
Jean-François Halet
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Alkaline Earth ◽  
Theoretical Study ◽  
Metal Nitrides ◽  
Transition Metal Nitrides ◽  
Functional Theory ◽  
Group 4 ◽  
Structural And Electronic Properties

Thermodynamic, structural, and electronic properties of the layered ternary nitrides AEMN2 (AE = alkaline-earth; M = group 4 transition metal) both with the KCoO2 and α-NaFeO2 structure-types are examined within density-functional theory.

scholarly journals Transition Metal Oxynitrides Catalysts for Electrochemical Reduction of Nitrogen to Ammonia

2021 ◽  
Author(s):  
Damilola Ologunagba ◽  
Shyam Kattel
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Dft Calculations ◽  
Electrochemical Reduction ◽  
Density Functional ◽  
Reduction Reaction ◽  
Ambient Conditions ◽  
Functional Theory ◽  
Nitrogen Reduction ◽  
Bosch Process

Electrochemical nitrogen reduction reaction (ENRR) at ambient conditions is beneficial compared to energy intensive thermochemical Haber-Bosch process for NH3 production. Here, periodic density functional theory (DFT) calculations are carried out...

Transition Metal Nitrides: A First Principles Study

2016 ◽  
Vol 35 (4) ◽  
pp. 389-398
Author(s):  
Ashish Pathak ◽  
A. K. Singh
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Density Functional ◽  
Metal Nitrides ◽  
Transition Metal Nitrides ◽  
Generalized Gradient ◽  
Electronic Density ◽  
Functional Theory ◽  
Melting Temperatures ◽  
Bonding Characteristics

AbstractThe present work describes the structural stability and electronic and mechanical properties of transition metal nitrides (TmNs: B1 cubic structure (cF8, Fm $$\overline 3 $$ m)) using first principles density functional theory (DFT) within generalized gradient approximation (GGA). The lattice constant of TmNs increases with increasing the atomic radii of the transition metals. Stability of the TmNs decreases from IVB to VIB groups due to increase in formation energy/atom. The bonding characteristics of these nitrides have been explained based on electronic density of states and charge density. All the TmNs satisfy Born stability criteria in terms of elastic constants except CrN and MoN that do not exist in equilibrium binary phase diagrams. The groups IVB and V–VIB nitrides are associated with brittle and ductile behaviour based on G/B ratios, respectively. The estimated melting temperatures of these nitrides exhibit reasonably good agreement with calculated with B than those of the C11 for all nitrides.

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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