A density functional study of atomic oxygen and water molecule adsorption on Ni(1 1 1) and chromium-substituted Ni(1 1 1) surfaces

Nishith Kumar Das, Tetsuo Shoji

Research output: Contribution to journalArticlepeer-review

42 Citations (Scopus)

Abstract

Density functional theory (DFT) for generalized gradient approximation calculations has been used to study the adsorption of atomic oxygen and water molecules on Ni(1 1 1) and different kind of Ni-Cr(1 1 1) surfaces. The fcc hollow site is energetically the most favorable for atomic oxygen adsorption and on top site is favorable for water adsorption. The Ni-Cr surface has the highest absorption energy for oxygen at 6.86 eV, followed by the hcp site, whereas the absorption energy is 5.56 eV for the Ni surface. The Ni-O bond distance is 1.85 for the Ni surface. On the other hand, the result concerning the Ni-Cr surface implies that the bond distances are 1.93-1.95 and 1.75 for Ni-O and Cr-O, respectively. The surface adsorption energy for water on top site for two Cr atom substituted Ni-Cr surface is 0.85 eV. Oxygen atoms prefer to bond with Cr rather than Ni atoms. Atomic charge analysis demonstrates that charge transfer increases due to the addition of Cr. Moreover, a local density of states (LDOS) study examines the hybridization occurring between the metal d orbital and the oxygen p orbital; the bonding is mainly ionic, and water bonds weakly in both cases.

Original languageEnglish
Pages (from-to)442-447
Number of pages6
JournalApplied Surface Science
Volume258
Issue number1
DOIs
Publication statusPublished - 2011 Oct 15

Keywords

  • Adsorption
  • Density functional theory
  • Ni-based alloy

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

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