On the sequential hydrogen dissociative chemisorption on small platinum clusters: A density functional theory study

Chenggang Zhou, Jinping Wu, Aihua Nie, Robert C. Forrey, Akitomo Tachibana, Hansong Cheng

Research output: Contribution to journalArticle

101 Scopus citations

Abstract

We present a simple cluster model to understand the dissociative chemisorption of molecular hydrogen and the desorption of atomic hydrogen on platinum small clusters using the gradient-corrected density functional theory. Successive H2 decomposition and sequential H desorption on the selected Ptn (n = 2-5, 7-9) clusters were systematically studied, and the H2 dissociative chemisorption energies and the H desorption energies at the full H saturation were identified. The reaction processes are driven by charge transfer from Pt atoms to H atoms assisted by strong orbital overlaps between Pt 5d orbitais and H 1s orbital, which leads to electron derealization in large clusters of metal hydrides. It was found that the number of H atoms chemisorbed on the small Pt clusters increases almost linearly with the size of the selected Pt cluster.

Original languageEnglish (US)
Pages (from-to)12773-12778
Number of pages6
JournalJournal of Physical Chemistry C
Volume111
Issue number34
DOIs
StatePublished - Aug 30 2007

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Fingerprint Dive into the research topics of 'On the sequential hydrogen dissociative chemisorption on small platinum clusters: A density functional theory study'. Together they form a unique fingerprint.

  • Cite this