Catalytic activity of Pt38 in the oxygen reduction reaction from first-principles simulations

Luca Sementa; Oliviero Andreussi; William A. Goddard III; Alessandro Fortunelli

doi:10.1039/c6cy00750c

Catalytic activity of Pt38 in the oxygen reduction reaction from first-principles simulations

Catalysis Science & Technology ◽

10.1039/c6cy00750c ◽

2016 ◽

Vol 6 (18) ◽

pp. 6901-6909 ◽

Cited By ~ 13

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.

Download Full-text

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?

The Journal of Physical Chemistry B ◽

10.1021/jp050241z ◽

2005 ◽

Vol 109 (31) ◽

pp. 14896-14907 ◽

Cited By ~ 99

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

Download Full-text

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

Catalysis Communications ◽

10.1016/j.catcom.2016.09.004 ◽

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

Download Full-text

Oxygen Reduction Reaction on Pt Surface in PEM Fuel Cell Cathode Based on the First-Principles Molecular Dynamics

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.672-674.657 ◽

2014 ◽

Vol 672-674 ◽

pp. 657-660 ◽

Cited By ~ 1

Author(s):

Wen Shuai Song ◽

Li Lian ◽

Xun Wang ◽

Hong Sun

Keyword(s):

Molecular Dynamics ◽

Fuel Cell ◽

Oxygen Reduction Reaction ◽

Oxygen Reduction ◽

First Principles ◽

Pem Fuel Cell ◽

Reduction Reaction ◽

Fuel Cell Cathode ◽

Cell Cathode ◽

First Principles Molecular Dynamics

In proton exchange membrane (PEM) fuel cell cathode, oxygen reduction reaction (ORR) behavior have important effects on fuel cell performance. In this paper, the dynamic oxygen adsorption model and then the redox reaction model for hydrogen and oxygen system were established on the surface of the electricity catalyst Pt. The reaction process of hydrogen and oxygen on the surface of Pt was simulated by first-principles molecular dynamics method, and the influence of temperature on oxygen reduction reaction characteristics was analyzed. The simulation results show that the oxygen atom adsorption on the Pt (111) surface and reaction with the first hydrogen atom are the control step of the oxygen reduction reaction; and the oxygen reduction reaction accelerates with increasing temperature, but the temperature does not affect the geometric structure of the products in the oxygen reduction reaction steps. The results of the simulation agree well with our previous first-principles calclation, and this will be helpful for understanding the mechanism of oxygen reduction reaction in PEM fuel cell cathode.

Download Full-text

Electrochemical Oxygen Reduction Reaction at Conductive Polymer PEDOT: Insight from ab initio Molecular Dynamics Simulations

Chemical Physics ◽

10.1016/j.chemphys.2021.111308 ◽

2021 ◽

pp. 111308

Author(s):

Farzaneh Sarrami ◽

Viktor Gueskine ◽

Igor Zozoulenko

Keyword(s):

Molecular Dynamics ◽

Oxygen Reduction Reaction ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Oxygen Reduction ◽

Conductive Polymer ◽

Reduction Reaction ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations ◽

Electrochemical Oxygen

Download Full-text

A Study on Electrochemical Machining Method in Ultrapure Water-First-Principles Molecular-Dynamics Simulations of Etching Process on Al(001) Cathode Surface-

Journal of the Japan Society for Precision Engineering ◽

10.2493/jjspe.69.1332 ◽

2003 ◽

Vol 69 (9) ◽

pp. 1332-1336

Author(s):

Hidekazu GOTO ◽

Kikuji HIROSE ◽

Yasushi TOMA ◽

Itsuki KOBATA ◽

Takashi INADA ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Cathode Surface ◽

Electrochemical Machining ◽

Etching Process ◽

Ultrapure Water ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

Download Full-text

Alumina(0001)/Water Interface: Structural Properties and Infrared Spectra from First-Principles Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/jp4123002 ◽

2014 ◽

Vol 118 (17) ◽

pp. 8944-8951 ◽

Cited By ~ 33

Author(s):

Patrick Huang ◽

Tuan Anh Pham ◽

Giulia Galli ◽

Eric Schwegler

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Structural Properties ◽

Infrared Spectra ◽

First Principles ◽

Water Interface ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

Download Full-text

Anharmonic lattice dynamics ofAg2Ostudied by inelastic neutron scattering and first-principles molecular dynamics simulations

Physical Review B ◽

10.1103/physrevb.89.054306 ◽

2014 ◽

Vol 89 (5) ◽

Cited By ~ 23

Author(s):

Tian Lan ◽

Chen W. Li ◽

J. L. Niedziela ◽

Hillary Smith ◽

Douglas L. Abernathy ◽

...

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Lattice Dynamics ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

Anharmonic Lattice ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

Download Full-text

Structure of Liquid BaTiO3 by First-principles Molecular Dynamics Simulations

Journal of the Physical Society of Japan ◽

10.7566/jpsj.90.044604 ◽

2021 ◽

Vol 90 (4) ◽

pp. 044604

Author(s):

Tamotsu Hashimoto ◽

Hiroki Moriwake

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Dynamics Simulations ◽

Structure Of Liquid ◽

First Principles Molecular Dynamics

Download Full-text

Surface acidity of 2:1-type dioctahedral clay minerals from first principles molecular dynamics simulations

Geochimica et Cosmochimica Acta ◽

10.1016/j.gca.2014.05.044 ◽

2014 ◽

Vol 140 ◽

pp. 410-417 ◽

Cited By ~ 47

Author(s):

Xiandong Liu ◽

Jun Cheng ◽

Michiel Sprik ◽

Xiancai Lu ◽

Rucheng Wang

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Clay Minerals ◽

First Principles ◽

Surface Acidity ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

Download Full-text

Nature of Water Transport and Electro-Osmosis in Nafion: Insights from First-Principles Molecular Dynamics Simulations under an Electric Field

The Journal of Physical Chemistry B ◽

10.1021/jp8041878 ◽

2008 ◽

Vol 112 (37) ◽

pp. 11586-11594 ◽

Cited By ~ 41

Author(s):

Yoong-Kee Choe ◽

Eiji Tsuchida ◽

Tamio Ikeshoji ◽

Shunsuke Yamakawa ◽

Shi-aki Hyodo

Keyword(s):

Molecular Dynamics ◽

Electric Field ◽

Molecular Dynamics Simulations ◽

Water Transport ◽

First Principles ◽

Electro Osmosis ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

Download Full-text