TY - JOUR

T1 - Chemisorption of gas atoms on one-dimensional transition-metal halides

AU - Moustafa, Hadeel

AU - Mortensen, Jens Jørgen

AU - Rossmeisl, Jan

AU - Jacobsen, Karsten Wedel

N1 - Funding Information: We acknowledge support from the VILLUM Center for Science of Sustainable Fuels and Chemicals, which is funded by the VILLUM Fonden research grant 9455 . Publisher Copyright: © 2023 The Author(s)

PY - 2024

Y1 - 2024

N2 - 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.

AB - 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.

KW - Chemisorption

KW - Density functional theory

KW - One-dimensional materials

KW - Transition metal halides

U2 - 10.1016/j.apsusc.2023.159168

DO - 10.1016/j.apsusc.2023.159168

M3 - Journal article

AN - SCOPUS:85182430335

VL - 649

JO - Applied Surface Science

JF - Applied Surface Science

SN - 0169-4332

M1 - 159168

ER -