Challenges and Perspectives in Applying First-Principles Calculations for the Design of PGM-Free Catalyst for Oxygen Reduction Reaction

2018 ◽  
Keyword(s):  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Reduction Reaction ◽  
First Principles Calculations

scholarly journals Oxygen reduction on zirconium-stabilized-PdO surfaces: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (65) ◽  
pp. 41057-41062 ◽  
Author(s):  
Xiaofeng Yang ◽  
Zongbao Li ◽  
Xinyu Li ◽  
Ao Wang ◽  
Lichao Jia ◽  
...  
Keyword(s):  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Relative Stability ◽  
Reduction Reaction ◽  
First Principles Calculations ◽  
First Principles Study

The oxygen reduction reaction properties on PdO and Zr-doped PdO surfaces, and the relative stability of the concerned surfaces, have been studied by first-principles calculations.

O2 and H2O2 transformation steps for the oxygen reduction reaction catalyzed by graphitic nitrogen-doped carbon nanotubes in acidic electrolyte from first principles calculations

2015 ◽  
Vol 17 (34) ◽  
pp. 21950-21959 ◽  
Author(s):  
Yuhang Li ◽  
Guoyu Zhong ◽  
Hao Yu ◽  
Hongjuan Wang ◽  
Feng Peng
Keyword(s):  
Carbon Nanotubes ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Reduction Reaction ◽  
First Principles Calculations ◽  
Nitrogen Doped ◽  
Acidic Electrolyte ◽  
Nitrogen Doped Carbon ◽  
Mixed Mechanism

DFT calculations reveal a mixed mechanism for the oxygen reduction reaction catalyzed by nitrogen-doped carbon nanotubes in acidic electrolyte.

A free-standing platinum monolayer as an efficient and selective catalyst for the oxygen reduction reaction

2017 ◽  
Vol 5 (11) ◽  
pp. 5303-5313 ◽  
Author(s):  
Arup Mahata ◽  
Priyanka Garg ◽  
Kuber Singh Rawat ◽  
Preeti Bhauriyal ◽  
Biswarup Pathak
Keyword(s):  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Reduction Reaction ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Free Standing ◽  
Selective Catalyst ◽  
Platinum Monolayer ◽  
Orr Activity

We report a two-dimensional platinum monolayer (Pt-ML) sheet for oxygen reduction reaction (ORR) activity using first-principles calculations.

Monolayer group IVA monochalcogenides as potential and efficient catalysts for the oxygen reduction reaction from first-principles calculations

2017 ◽  
Vol 5 (4) ◽  
pp. 1734-1741 ◽  
Author(s):  
Yujin Ji ◽  
Mingye Yang ◽  
Huilong Dong ◽  
Lu Wang ◽  
Tingjun Hou ◽  
...  
Keyword(s):  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Reduction Reaction ◽  
First Principles Calculations ◽  
Alkaline Environments ◽  
Group Iva

Monolayer group IVA monochalcogenides MXs are theoretically found to be potential ORR catalysts, especially in alkaline environments.

Sign in / Sign up

Export Citation Format

Share Document