Implications of boron doping on electrocatalytic activities of graphyne and graphdiyne families: a first principles study

2016 ◽  
Vol 18 (4) ◽  
pp. 2949-2958 ◽  
Author(s):  
Bikram Kumar Das ◽  
Dipayan Sen ◽  
K. K. Chattopadhyay
Keyword(s):  
Density Functional Theory ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Density Functional ◽  
Boron Doping ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Orr Kinetics ◽  
Kinetics Of

Dispersive force corrected density functional theory is used to map the oxygen reduction reaction (ORR) kinetics of six kinds of graphyne (Gy) and graphdiyne (Gdy) systems (namely αGy, βGy, γGy, δGy, 6,6,12Gy, RGy and Gdy) with substitutional boron (B) atom doping.

Size-selective electrocatalytic activity of (Pt)n/MoS2 for oxygen reduction reaction

2016 ◽  
Vol 6 (16) ◽  
pp. 6389-6395 ◽  
Author(s):  
Pallavi Bothra ◽  
Mohnish Pandey ◽  
Swapan K. Pati
Keyword(s):  
Density Functional Theory ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Electrocatalytic Activity ◽  
Density Functional ◽  
Reduction Reaction ◽  
Functional Theory

In the present work, we have investigated the electrocatalytic activity of the oxygen reduction reaction (ORR), O2 + 4H+ + 4e− → 2H2O, for (Pt)n clusters (n = 1, 2, 3, 5, 7, 10 and 12) adsorbed on semiconducting (2H) and metallic (1T) MoS2 monolayers using first principles 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).

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.

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