Modeling of hydrogen vacancy for dissociative adsorption of H2 on Pd (1 1 1) surface by a quantum chemical molecular dynamics

Farouq Ahmed, Md Khorshed Alam, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

In this article modeling of dissociative adsorption of hydrogen on Pd (1 1 1) surface by ultra-accelerated quantum chemical molecular dynamics (UA-QCMD) was reported for the better understanding of the role of hydrogen vacancy for the dissociative adsorption of hydrogen. Here we have demonstrated and examined the isolated steps of hydrogen dissociative adsorption on Pd (1 1 1) surface. The direct observations of dissociative adsorption of hydrogen on Pd (1 1 1) surface (different vacancy models) were successfully simulated. From the analysis of the change of electronic structures and the dynamics of dissociative adsorption process, we can conclude that divacancy sites are inactive for dissociative adsorption of hydrogen on Pd (1 1 1) surface. Our findings suggest that H2 dissociation on Pd (1 1 1) requires an ensemble of at least three hydrogen vacancies. Our results support the original interpretation of STM work of Mitsui et al. that three or more hydrogen vacancy is required for dissociative adsorption of hydrogen.

Original languageEnglish
Pages (from-to)16-22
Number of pages7
JournalCatalysis Today
Volume164
Issue number1
DOIs
Publication statusPublished - 2011 Apr 30

Keywords

  • Hydrogen dissociative adsorption
  • Influence of surface hydrogen vacancy
  • UA-QCMD

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)

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