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 journalArticle

1 Scopus citations

Abstract

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
Volume144
Issue number10
DOIs
StatePublished - Oct 2014

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)

Keywords

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

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    Kaghazchi, P., Jacob, T., Yang, X., Junno, G., Wang, H., Chen, W., Koel, B. E., & Bartynski, R. A. (2014). Theoretical study of carbon adsorption on Re surfaces: Morphological instability. Catalysis Letters, 144(10), 1667-1673. https://doi.org/10.1007/s10562-014-1324-3