Ab Initio Molecular Dynamics Simulations of the Oxygen Reduction Reaction on a Pt(111) Surface in the Presence of Hydrated Hydronium (H3O)+(H2O)2:  Direct or Series Pathway?

2005 ◽  
Vol 109 (31) ◽  
pp. 14896-14907 ◽  
Author(s):  
Yixuan Wang ◽  
Perla B. Balbuena
Keyword(s):  
Molecular Dynamics ◽  
Oxygen Reduction Reaction ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Oxygen Reduction ◽  
Reduction Reaction ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

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.

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