Chemisorption of gas atoms on one-dimensional transition-metal halides

Hadeel Moustafa, Jens Jørgen Mortensen, Jan Rossmeisl, Karsten Wedel Jacobsen*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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We study computationally the bonding of hydrogen and oxygen to one-dimensional materials with the formula XY3, where X represents Ti, Zr, or Hf and Y represents a halogen atom Cl, Br, or I. The materials consist of chains of transition metal atoms surrounded by halogen atoms with a three-fold rotation symmetry. The chemisorption leads to a reduction in the number of d-electrons in the materials accompanied by significant changes in Fermi energy. The chemisorption energies are seen to correlate with the work functions of the clean systems supporting the view that electron transfer plays a major role in the bonding.
Original languageEnglish
Article number159168
JournalApplied Surface Science
Number of pages9
Publication statusPublished - 2024


  • Chemisorption
  • Density functional theory
  • One-dimensional materials
  • Transition metal halides


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