First principle molecular dynamics simulations of oxygen reduction reaction on Pt(111) in aqueous environment

2016 ◽  
Vol 87 ◽  
pp. 74-77
Author(s):  
Yang He ◽  
Changfeng Chen ◽  
Haobo Yu ◽  
Guiwu Lu
Keyword(s):  
Molecular Dynamics ◽  
Oxygen Reduction Reaction ◽  
Molecular Dynamics Simulations ◽  
Oxygen Reduction ◽  
Reduction Reaction ◽  
Aqueous Environment ◽  
First Principle ◽  
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.

scholarly journals Insight into the Role of Water on the Methylation of Hexamethylbenzene in H‐SAPO‐34 from First Principle Molecular Dynamics Simulations

ChemCatChem ◽  
2019 ◽  
Vol 11 (16) ◽  
pp. 3993-4010 ◽  
Author(s):  
Simon Bailleul ◽  
Sven M. J. Rogge ◽  
Louis Vanduyfhuys ◽  
Veronique Van Speybroeck
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principle ◽  
Dynamics Simulations ◽  
Insight Into

scholarly journals Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in an Aqueous Environment

2018 ◽  
Vol 14 (9) ◽  
pp. 4928-4937 ◽  
Author(s):  
Hima Bindu Kolli ◽  
Antonio de Nicola ◽  
Sigbjørn Løland Bore ◽  
Ken Schäfer ◽  
Gregor Diezemann ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Aqueous Environment ◽  
Particle Field ◽  
Hybrid Particle ◽  
Dynamics Simulations

scholarly journals OH formation and H2 adsorption at the liquid water–Pt(111) interface

2018 ◽  
Vol 9 (34) ◽  
pp. 6912-6921 ◽  
Author(s):  
Henrik H. Kristoffersen ◽  
Tejs Vegge ◽  
Heine Anton Hansen
Keyword(s):  
Molecular Dynamics ◽  
Oxygen Reduction Reaction ◽  
Ab Initio ◽  
Oxygen Reduction ◽  
Liquid Water ◽  
Pem Fuel Cells ◽  
Reduction Reaction ◽  
Catalytic Reactions ◽  
Water Dynamics ◽  
H2 Adsorption

The liquid water–Pt(111) interface is studied with constant temperature ab initio molecular dynamics to explore the importance of liquid water dynamics on catalytic reactions such as the oxygen reduction reaction in PEM fuel cells.

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