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.

Revealing the oxygen reduction reaction activity origin of single atoms supported on g-C3N4 monolayers: a first-principles study

2020 ◽  
Vol 8 (14) ◽  
pp. 6555-6563 ◽  
Author(s):  
Huan Niu ◽  
Xiting Wang ◽  
Chen Shao ◽  
Yuanshuang Liu ◽  
Zhaofu Zhang ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Electronic Structures ◽  
Reduction Reaction ◽  
Multiple Level ◽  
Oxygen Reduction Reaction Activity ◽  
Single Atoms ◽  
Basic Characteristics

Pd/g-C3N4 stands out for the ORR, and multiple-level descriptors involving basic characteristics, electronic structures, charge transfer and energy are established.

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.

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.

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