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

Markus J. Buehler, Adri Van Duin, Timo Jacob, Yunhee Jang, Boris Berinov, William A. Goddard

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2 Scopus citations

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.

Original languageEnglish (US)
Title of host publicationNanoparticles and Nanostructures in Sensors and Catalysis
Pages57-62
Number of pages6
Volume900
StatePublished - 2005
Event2005 MRS Fall Meeting - Boston, MA, United States
Duration: Nov 28 2005Dec 2 2005

Other

Other2005 MRS Fall Meeting
CountryUnited States
CityBoston, MA
Period11/28/0512/2/05

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials

Fingerprint Dive into the research topics of 'Formation of water at a Pt(111) surface: A study using reactive force fields (ReaxFF)'. Together they form a unique fingerprint.

  • Cite this

    Buehler, M. J., Van Duin, A., Jacob, T., Jang, Y., Berinov, B., & Goddard, W. A. (2005). Formation of water at a Pt(111) surface: A study using reactive force fields (ReaxFF). In Nanoparticles and Nanostructures in Sensors and Catalysis (Vol. 900, pp. 57-62)