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Formation of water at a Pt(111) surface: A study using the reactive force field (ReaxFF)

Published online by Cambridge University Press:  01 February 2011

Markus J. Buehler ,
Adri C.T. van Duin ,
Timo Jacob ,
Yunhee Jang ,
Boris Merinov  and
William A. Goddard
Markus J. Buehler
Affiliation:
mbuehler@MIT.EDU, Massachusetts Institute of Technology, CEE, 77 Mass. Ave Room 1-272, Cambridge, MA, 02139, United States
Adri C.T. van Duin
Affiliation:
duin@wag.caltech.edu, Caltech, Chemistry, United States
Timo Jacob
Affiliation:
tj@wag.caltech.edu, Fritz Haber Institute of the Max Planck Society
Yunhee Jang
Affiliation:
yunhee@wag.caltech.edu, Caltech, Chemistry
Boris Merinov
Affiliation:
merinov@wag.caltech.edu, Caltech, Chemistry
William A. Goddard
Affiliation:
wag@wag.caltech.edu, Caltech, Chemistry
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Abstract

In this paper, we report preliminary studies of formation of water from molecular oxygen and hydrogen. Using a series of atomistic simulations carried at finite temperature, we describe the dynamics of water formation at a Pt catalyst using a new reactive ReaxFF potential. By performing a series of studies, we obtain statistically meaningful trajectories to extract rate constants of water formation. This allows an estimate for the activation energy during water formation, which is found to be in reasonable agreement with the activation barrier calculated by restraint driven molecular dynamics simulation of water formation at the Pt surface.

Keywords

catalyticPtnanostructure

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 900: Symposium O – Nanoparticles and Nanostructures in Sensors and Catalysis , 2005 , 0900-O03-09
Copyright
Copyright © Materials Research Society 2006

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