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.

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.

scholarly journals Correction: Fast prediction of oxygen reduction reaction activity on carbon nanotubes with a localized geometric descriptor

2021 ◽  
Vol 23 (7) ◽  
pp. 4454-4454
Author(s):  
Kunran Yang ◽  
Jeremie Zaffran ◽  
Bo Yang
Keyword(s):  
Carbon Nanotubes ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Chem Phys ◽  
Reduction Reaction ◽  
Oxygen Reduction Reaction Activity ◽  
Fast Prediction ◽  
Phys Chem Chem Phys

Correction for ‘Fast prediction of oxygen reduction reaction activity on carbon nanotubes with a localized geometric descriptor’ by Kunran Yang et al., Phys. Chem. Chem. Phys., 2020, 22, 890–895, DOI: 10.1039/C9CP04885E.

Ultrafine Pt–Ni nanoparticles in hollow porous carbon spheres for remarkable oxygen reduction reaction catalysis

2021 ◽  
Author(s):  
Xian-Kai Wan ◽  
Gabor Samjeské ◽  
Hirosuke Matsui ◽  
Chaoqi Chen ◽  
Satoshi Muratsugu ◽  
...  
Keyword(s):  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Porous Carbon ◽  
Reduction Reaction ◽  
Ni Nanoparticles ◽  
Carbon Spheres ◽  
Oxygen Reduction Reaction Activity ◽  
Porous Carbon Spheres

Small-sized Pt–Ni nanoparticles were synthesized into hollow porous carbon spheres (HPCS) under molecule assistance. Pt–Ni nanoparticle/HPCS prepared in presence of 2,2′-Dipyridylamine showed excellent oxygen reduction reaction activity/durability.

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