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  4. Ab Initio Molecular Dynamics Calculations versus Quantum-State- Resolved Experiments on CHD3 + Pt(111): New Insights into a Prototypical Gas−Surface Reaction
 
research article

Ab Initio Molecular Dynamics Calculations versus Quantum-State- Resolved Experiments on CHD3 + Pt(111): New Insights into a Prototypical Gas−Surface Reaction

Nattino, Francesco
•
Ueta, Hirokazu  
•
Chadwick, Helen Jane  
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2014
The Journal of Physical Chemistry Letters

The dissociative chemisorption of methane on metal surfaces is of fundamental and practical interest, being a rate-limiting step in the steam reforming process. The reaction is best modeled with quantum dynamics calculations, but these are currently not guaranteed to produce accurate results because they rely on potential energy surfaces based on untested density functionals and on untested dynamical approximations. To help overcome these limitations, here we present for the first time statistically accurate reaction probabilities obtained with ab initio molecular dynamics (AIMD) for a polyatomic gas-phase molecule reacting with a metal surface. Using a general purpose density functional, the AIMD reaction probabilities are in semiquantitative agreement with new quantum-state-resolved experiments on CHD3 + Pt(111). The comparison suggests the use of the sudden approximation for treating the rotations even though CHD3 has large rotational constants and yields an estimated reaction barrier of 0.9 eV for CH4 + Pt(111).

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Type
research article
DOI
10.1021/jz500233n
Web of Science ID

WOS:000334731700001

Author(s)
Nattino, Francesco
Ueta, Hirokazu  
Chadwick, Helen Jane  
Reijzen, Van  
Eduard, Maarten
Beck, Rainer D.  
Jackson, Bret
Hemert, Van
Marc, C.
Kroes, Geert-Jan
Date Issued

2014

Publisher

Amer Chemical Soc

Published in
The Journal of Physical Chemistry Letters
Volume

5

Article Number

1294−1299

Subjects

methane chemisorption

•

state resolved reactivity measurements

•

ab initio molecular dynamics

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCPM  
Available on Infoscience
March 27, 2014
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/102226
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