A molecular dynamics study for dissociation of H 2 molecule on Pt(111) surface

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

Abstract

The dissociation phenomena of H 2 molecule on Pt(111) surface was simulated by Molecular Dynamics (MD) method and the effect of motion of the gas molecule or surface atoms on dissociation phenomena was analyzed in detail. The Embedded Atom Method (EAM) was used to model the interaction between an H 2 molecule and Pt(111) surface. Using this potential, simulations of an H 2 molecule impinging on a Pt(111) surface were performed and the characteristics of the collision were observed. Using MD data the dynamic dissociation probability were obtained and compared with the static dissociation probability to analyze the effect of atomic motion on dissociation phenomena.

Original languageEnglish
Title of host publicationManagement, Manufacturing and Materials Engineering
Pages1144-1148
Number of pages5
DOIs
Publication statusPublished - 2012 Feb 23
Event2011 International Conference on Management, Manufacturing and Materials Engineering, ICMMM 2011 - Zhengzhou, China
Duration: 2011 Dec 82011 Dec 10

Publication series

NameAdvanced Materials Research
Volume452-453
ISSN (Print)1022-6680

Other

Other2011 International Conference on Management, Manufacturing and Materials Engineering, ICMMM 2011
CountryChina
CityZhengzhou
Period11/12/811/12/10

Keywords

  • Catalysis
  • Dissociation
  • Hydrogen molecule
  • Molecular dynamics
  • Platinum surface

ASJC Scopus subject areas

  • Engineering(all)

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