A molecular dynamics study of the effect of incident angle on dissociation probability of H2/D2 - Pt(111) system

Tetsuya Koido, Daigo Ito, Takashi Tokumasu, Kou Tomarikawa, Shigeru Yonemura

研究成果: Conference contribution

1 被引用数 (Scopus)

抄録

The effect of incident angle on dissociation probability is analyzed by Molecular Dynamics (MD) method. Hydrogen is used as the gas molecule and Pt(111) is used as the surface. The embedded atom method (EAM) is used as the interaction potential between the gas molecule and the Pt(111) surface. Initially, the effect of motion of atoms or molecules (dynamic effects) on dissociation probability is discussed. It shows that dynamic effects on the dissociation phenomena are very large at top site. MD simulations of D 2 molecules impinging on a Pt(111) surface are also carried out, changing the incident angle and its effects are analyzed. The results are also compared to those obtained by the molecular beam experiments to check the validity of the simulations. Consequently the results show that the dependence of translational energy and incident angle on dissociation probability roughly agree to those of experiments.

本文言語English
ホスト出版物のタイトルElectrochemistry
ホスト出版物のサブタイトルSymposium on Interfacial Electrochemistry in Honor of Brian E. Conway
出版社Electrochemical Society Inc.
ページ59-68
ページ数10
23
ISBN(印刷版)9781566777902
DOI
出版ステータスPublished - 2009

出版物シリーズ

名前ECS Transactions
番号23
25
ISSN(印刷版)1938-5862
ISSN(電子版)1938-6737

ASJC Scopus subject areas

  • 工学(全般)

フィンガープリント

「A molecular dynamics study of the effect of incident angle on dissociation probability of H<sub>2</sub>/D<sub>2</sub> - Pt(111) system」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル