A systematic computational investigations of water splitting and N2 reduction reaction performances of monolayer MBenes

2021 ◽  
Author(s):  
Yuwen Cheng ◽  
Jisheng Mo ◽  
Yongtao Li ◽  
Yan Song ◽  
Yumin Zhang
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Water Splitting ◽  
Density Functional ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Energy Conversion And Storage ◽  
Metal Borides ◽  
Potential Applications ◽  
And Storage

Recently, transition metal borides (MBenes, analogous to MXenes) have been attracted interest due to their potential applications in energy conversion and storage. In this work, we performed density functional theory...

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).

scholarly journals Decoupling strain and ligand effects in ternary nanoparticles for improved ORR electrocatalysis

2016 ◽  
Vol 18 (35) ◽  
pp. 24737-24745 ◽  
Author(s):  
Paul C. Jennings ◽  
Steen Lysgaard ◽  
Heine A. Hansen ◽  
Tejs Vegge
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Reduction Reaction ◽  
Density Functional ◽  
Pt Nanoparticles ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Transition Metal Nanoparticles ◽  
Ligand Effects ◽  
Adsorption Energies

Ternary Pt–Au–M (M = 3d transition metal) nanoparticles show reduced OH adsorption energies and improved activity for the oxygen reduction reaction (ORR) compared to pure Pt nanoparticles, as obtained by 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...

Density functional theory study of transition metal single-atoms anchored on graphyne as efficient electrocatalysts for the nitrogen reduction reaction

2021 ◽  
Author(s):  
Wei Song ◽  
Kun Xie ◽  
Jinlong Wang ◽  
Yongliang Guo ◽  
Chaozheng He ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Transition Metal ◽  
Density Functional ◽  
Reduction Reaction ◽  
Density Functional Theory Study ◽  
Free Energies ◽  
Functional Theory ◽  
Nitrogen Reduction ◽  
Single Atoms

(a) Screening results of TM@GY for the NRR based on the free energy changes of the first and last hydrogenation steps (ΔG(*N2 → *N2H) and ΔG(*NH2 → *NH3)), respectively. (b) The free energies for H and N2 adsorption on all the TM@GY.

Single transition metal atom embedded antimonene monolayers as efficient trifunctional electrocatalysts for HER, OER and ORR: A density functional theory study

Nanoscale ◽  
2021 ◽  
Author(s):  
Song Lu ◽  
Huong Lan Huynh ◽  
Fengliu lou ◽  
Kun Guo ◽  
Zhixin Yu
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Hydrogen Evolution Reaction ◽  
Oxygen Evolution Reaction ◽  
Density Functional ◽  
Cost Effective ◽  
Reduction Reaction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Single Transition

Highly efficient, stable and cost-effective electrocatalysts for hydrogen evolution reaction (HER), oxygen evolution reaction (OER), and oxygen reduction reaction (ORR) have been pursued for several decades. Herein, by employing density...

scholarly journals The Transition Metal and Non-metal co-Doping Graphene for Oxygen Reduction Reaction Electrocatalysis: a Density Functional Theory Study

2021 ◽  
Vol 7 (2) ◽  
pp. 197-207
Author(s):  
Fengxiang Chen ◽  
Lei Yang
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Reduction Reaction ◽  
Proton Exchange ◽  
Central Metal ◽  
Orbital Theory ◽  
Functional Theory

Proton exchange membrane fuel cells (PEMFCs) are vital energy-conversion devices in a hydrogen-fueled economic. In this study, we performed density functional theory (DFT) calculations to study 4e− oxygen reduction reaction process on transition metal embedded in single and double vacancies (SV and DV) in a graphene. We calculated bonding energy and adsorption energy on CoX3 (X = B, C, N, Si, P and S) and CoX4 (X = B, C, N, Si, P and S) embedded in graphene. Our DFT results indicate that formation of CoX3 is unfeasible and the formation of CoX4 is feasible. In addition, the crucial role of ligand atoms near embedded metal atoms is revealed via the molecular orbital theory. Then the Gibbs free energy of CoX4 are calculated and the CoN4, CoS4, and CoP4 are predicted to be active for catalyzing ORR, and these also show ligand atoms’ coordination effect for catalytic activity of central metal. Furthermore, we observed that they have identical rate-determining step (RDS). This work can provide some references for transition atoms catalytic doped in carbon materials.

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