Covalent bonding of sulfur on Ni(001): S as a prototypical adsorbate catalytic poisoner

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16 Citations (Scopus)

Abstract

The effects of sulfur, as a prototypical catalytic poisoner on the structural, electronic, and magnetic properties of Ni(001) are investigated with the highly precise full-potential linearzed augmented-plane-wave method. The Si-Ni interlayer distance is determined to be 1.36. The poisoning is found to be caused by local Ni-S covalent-bond formation and the lone-pair density polarization on the S site. A nearly magnetically dead Ni surface layer (0.12B) is obtained. The indirect long-range (screening) interaction is manifested in a layer-dependent oscillatory on-site charge transfer between eg and t2g symmetry states for Ni inner layers.

Original languageEnglish
Pages (from-to)5359-5362
Number of pages4
JournalPhysical Review B
Volume40
Issue number8
DOIs
Publication statusPublished - 1989

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poisons
Covalent bonds
Poisons
Adsorbates
Sulfur
Electronic properties
Charge transfer
Structural properties
Magnetic properties
Screening
sulfur
Polarization
poisoning
covalent bonds
interlayers
surface layers
plane waves
screening
charge transfer
magnetic properties

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Covalent bonding of sulfur on Ni(001) : S as a prototypical adsorbate catalytic poisoner. / Fu, C. L.; Freeman, Arthur J.

In: Physical Review B, Vol. 40, No. 8, 1989, p. 5359-5362.

Research output: Contribution to journalArticle

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