Article,
Chemisorption of gas atoms on one-dimensional transition-metal halides
Contributors
Moustafa, Hadeel
0000-0001-7022-0058
[1]
Mortensen, Jens Jørgen
0000-0001-5090-6706
[1]
Rossmeisl, Jan
0000-0001-7749-6567
[2]
Jacobsen, Karsten Wedel
0000-0002-1121-2979
(Corresponding author)
[1]
Affiliations
- [1] Technical University of Denmark [NORA names: DTU Technical University of Denmark; University; Denmark; Europe, EU; Nordic; OECD];
- [2] University of Copenhagen [NORA names: KU University of Copenhagen; University; Denmark; Europe, EU; Nordic; OECD]
Abstract
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.
Keywords
Br,
Fermi,
Fermi energy,
HF,
Ti,
XY3,
Zr,
atomic Cl,
atoms,
bonding of hydrogen,
bonds,
chain,
changes,
chemisorption,
chemisorption energy,
cleaning system,
d-electrons,
electron,
electron transfer,
energy,
formula,
function,
gas atoms,
halides,
halogen,
halogen atoms,
hydrogen,
materials,
metal atoms,
one-dimensional materials,
oxygen,
reduction,
rotation,
rotational symmetry,
symmetry,
system,
transfer,
transition metal atoms,
transition-metal halides
