Theoretical study of carbon adsorption on Re surfaces: Morphological instability

Payam Kaghazchi, Timo Jacob, Xiaofang Yang, Grant Junno, Hao Wang, Wenhua Chen, Bruce E. Koel, Robert A. Bartynski

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


We report results from new experiments on C/Re(1121) to identify threshold conditions for morphological instability of Re(1121). We have found that adsorption of carbon from 0.35 to 0.85 ML (0.3-6.0 L exposure of C2H2) at T ≥ 800 K leads to faceting of Re(1121) with formation of three-sided pyramids. Using density functional theory we have investigated binding sites and binding energies of C on planar and faceted Re surfaces as well as generated a surface phase diagram of C/Re to obtain an atomistic understanding of C-induced pyramidal faceting of Re(1121). The calculations reveal that at low to intermediate coverage, C atoms prefer binding at four-fold sites on the Re surfaces and formation of three-sided pyramids is thermodynamically favored.

Original languageEnglish (US)
Pages (from-to)1667-1673
Number of pages7
JournalCatalysis Letters
Issue number10
StatePublished - Oct 2014

All Science Journal Classification (ASJC) codes

  • Catalysis
  • General Chemistry


  • Carbon
  • Faceting
  • Rhenium
  • Surface morphology
  • Surface phase diagram


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