scholarly journals First-principles calculation of the electronic properties of graphene clusters doped with nitrogen and boron: Analysis of catalytic activity for the oxygen reduction reaction

2009 ◽  
Vol 80 (23) ◽  
Author(s):  
Sheng-Feng Huang ◽  
Kiyoyuki Terakura ◽  
Taisuke Ozaki ◽  
Takashi Ikeda ◽  
Mauro Boero ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Oxygen Reduction Reaction ◽  
Electronic Properties ◽  
Oxygen Reduction ◽  
First Principles ◽  
Reduction Reaction ◽  
First Principles Calculation ◽  
Boron Analysis

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.

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.

scholarly journals Mechanism of Oxygen Reduction Reaction for Sulfur-Doped Graphene Catalyst: First-principles research

2021 ◽  
Vol 290 ◽  
pp. 01017
Author(s):  
Guifa Li ◽  
Hui Wang
Keyword(s):  
Electronic Structure ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Molecular Orbital ◽  
First Principles ◽  
Physical Adsorption ◽  
Reduction Reaction ◽  
First Principles Calculation ◽  
Doped Graphene ◽  
Lowest Unoccupied Molecular Orbital

The mechanism of oxygen reduction reaction for surfur-doped graphene catalyst was investigated by first-principles calculation. Several parameters, such geometry structure, reaction energy and electronic structure were used to analyze the reaction process. The results show that the OOH molecule absorbed on S-graphene with pyridine structure exhibits chemical adsorption. But the OOH molecule on S-graphene with pyrrole structure performs physical adsorption. The adsorbed energies of OOH molecule on S-graphene prove such phenomenon. The electronic structure shows that the excellent ORR of OOH molecule on S-graphene with pyridine structure comes from their adjacent energy level of valence electron no matter in highest occupied molecular orbital (HOMO) or lowest unoccupied molecular orbital (LUMO).

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