Density functional studies of zirconia with different crystal phases for oxygen reduction reaction

RSC Advances ◽  
2015 ◽  
Vol 5 (103) ◽  
pp. 85122-85127 ◽  
Author(s):  
Guangjin Wang ◽  
Fei Huang ◽  
Xiaobo Chen ◽  
Sheng Wen ◽  
Chunli Gong ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Density Functional ◽  
Reduction Reaction ◽  
Functional Studies ◽  
Crystal Phases ◽  
First Principles Method

To understand the origin of its catalytic activity, the oxygen reduction reaction (ORR) on zirconia with different phases is investigated by the first principles method.

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.

First-principles transition state study of oxygen reduction reaction on Pt (111) surface modified by subsurface transition metals

2012 ◽  
Vol 1384 ◽  
Author(s):  
Zhiyao Duan ◽  
Aditi Datta ◽  
Guofeng Wang
Keyword(s):  
Transition Metals ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Functional Theory ◽  
State Study ◽  
Surface Modified

ABSTRACTWe have performed first-principles density functional theory calculations to investigate how subsurface 3d transition metals M (M = Ni, Co, Fe, Ti, or V) affect the energetics and mechanisms of oxygen reduction reaction (ORR) on the outermost Pt mono-surface layer of Pt/M (111) surfaces. We found that the alteration of the ORR mechanism pathway can explain the activity enhancement for ORR on the Pt/M (111) surfaces.

scholarly journals Catalytic activity of Pt38 in the oxygen reduction reaction from first-principles simulations

2016 ◽  
Vol 6 (18) ◽  
pp. 6901-6909 ◽  
Author(s):  
Luca Sementa ◽  
Oliviero Andreussi ◽  
William A. Goddard III ◽  
Alessandro Fortunelli
Keyword(s):  
Molecular Dynamics ◽  
Catalytic Activity ◽  
Oxygen Reduction Reaction ◽  
Molecular Dynamics Simulations ◽  
Oxygen Reduction ◽  
First Principles ◽  
Reduction Reaction ◽  
Dynamics Simulations ◽  
First Principles Molecular Dynamics

Mechanism of OHads/Pt38 diffusion via transient hydronium species in first-principles molecular dynamics simulations.

Towards accurate prediction of catalytic activity in IrO2 nanoclusters via first principles-based variable charge force field

2015 ◽  
Vol 3 (37) ◽  
pp. 18970-18982 ◽  
Author(s):  
F. G. Sen ◽  
A. Kinaci ◽  
B. Narayanan ◽  
S. K. Gray ◽  
M. J. Davis ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Charge Transfer ◽  
Oxygen Reduction Reaction ◽  
Force Field ◽  
Oxygen Reduction ◽  
First Principles ◽  
Catalytic Properties ◽  
Reduction Reaction ◽  
Accurate Prediction ◽  
Variable Charge

DFT-based variable-charge force field (MS-Q) developed to accurately predicted bulk and nanoscale properties of IrO2. Catalytic properties pertaining to oxygen reduction reaction found to depend on the coordination and charge transfer at the IrO2 nanocluster surface.

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