Bifunctional Electrocatalyst for Oxygen Reduction and Oxygen Evolution: Theoretical Study on 2D Metallic WO2-supported Single Atom (Fe, Co, Ni) Catalysts

2021 ◽  
Author(s):  
Yuli Ma ◽  
Fangming Jin ◽  
Yun Hang Hu
Keyword(s):  
Oxygen Reduction ◽  
Oxygen Evolution ◽  
Density Functional ◽  
Critical Role ◽  
Reduction Reaction ◽  
Single Atom ◽  
Ni Catalysts ◽  
Functional Theory ◽  
Bifunctional Electrocatalyst ◽  
Principle Density Functional Theory

Catalysts play a critical role in oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) for energy storage, conversion, and utilization. Herein, first-principle density functional theory (DFT) calculations demonstrated that...

Conductive two-dimensional M3(C6S3O3)2 monolayers as effective electrocatalysts for oxygen reduction reaction

2021 ◽  
Author(s):  
Tianchun Li ◽  
Manman Li ◽  
Xinyue Zhu ◽  
Juan Zhang ◽  
Yu Jing
Keyword(s):  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Single Atom ◽  
Two Dimensional ◽  
Functional Theory ◽  
Metal Organic

Two dimensional (2D) conjugated metal organic frameworks (MOFs) which feature single atom catalysts are promising electrocatalysts to promote oxygen reduction reaction (ORR). Here, by means of density functional theory calculations...

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).

Density functional theory study of oxygen reduction reaction on Pt/Pd3Al(111) alloy electrocatalyst

2016 ◽  
Vol 18 (21) ◽  
pp. 14234-14243 ◽  
Author(s):  
B. B. Xiao ◽  
X. B. Jiang ◽  
Q. Jiang
Keyword(s):  
Density Functional Theory ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Reduction Reaction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Intensive Research

Developing efficient catalysts for the oxygen reduction reaction (ORR) to reduce cathode Pt loading without sacrificing the performance has been under intensive research.

Mn-Co oxide/PEDOT as a bifunctional electrocatalyst for oxygen evolution/reduction reactions

2015 ◽  
Vol 1777 ◽  
pp. 1-6 ◽  
Author(s):  
Elaheh Davari ◽  
Douglas G. Ivey
Keyword(s):  
Oxygen Reduction ◽  
Oxygen Evolution ◽  
Linear Sweep Voltammetry ◽  
Microstructural Characterization ◽  
Rotating Disk ◽  
Reduction Reaction ◽  
Rotating Disk Electrode ◽  
Bifunctional Electrocatalyst ◽  
Bifunctional Electrocatalysts ◽  
Anodic Electrodeposition

ABSTRACTBifunctional electrocatalysts, which facilitate the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER), are vital components in advanced metal-air batteries. Results are presented for carbon-free, nanocrystalline, rod-like, Mn-Co oxide/PEDOT bifunctional electrocatalysts, prepared by template-free sequential anodic electrodeposition. Electrochemical characterization of synthesized electrocatalysts, with and without a conducting polymer (PEDOT) coating, was performed using cyclic voltammetry (CV) and linear sweep voltammetry (LSV). In addition, microstructural characterization was conducted using SEM, TEM, STEM and XPS. Mn-Co oxide/PEDOT showed improved ORR/OER performance relative to Mn-Co oxide and PEDOT. On the basis of rotating disk electrode (RDE) experiments, Mn-Co oxide/PEDOT displayed the desired 4-electron transfer oxygen reduction pathway. Comparable ORR activity and superior OER activity relative to commercial Pt/C were observed.

Two-dimensional metal-organic frameworks Mo3(C2O)12 as promising single-atom catalysts for selective nitrogen-to-ammonia

2022 ◽  
Author(s):  
Zhen Feng ◽  
Zelin Yang ◽  
Xiaowen Meng ◽  
Fachuang Li ◽  
Zhanyong Guo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Single Atom ◽  
Two Dimensional ◽  
Functional Theory ◽  
New Family ◽  
Metal Organic

The development of single-atom catalysts (SACs) for electrocatalytic nitrogen reduction reaction (NRR) remains a great challenge. Using density functional theory calculations, we design a new family of two-dimensional metal-organic frameworks...

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