Three-electron bond revealed by antibonding orbital descriptor for Li adsorption on Ti2NT2 MXenes
The near-unity slope (−0.953) of the linear correlation between Li adsorption energy and Li–T antibonding orbital energy for Ti2NT2 (T=N, S, Se, Te, F, Cl, Br, and I) MXenes reveals partial occupation of the antibonding orbital, which corresponds to a three-electron bond. This physical model provides a unified explanation for the anion-dependent adsorption trend. The mechanism is transferable to Ti2CT2, establishing partial antibonding occupation as a general principle for Li adsorption on MXenes.
Authors
- MingXiao Tian (ORCID: https://orcid.org/0000-0001-7259-0730)
- Pengfei Gao (ORCID: https://orcid.org/0009-0001-5653-9203)
Institutions
- Nanjing University of Science and Technology (CN)
Publication Details
- Journal
- Applied Physics Letters
- Published
- 2026-08-24
- DOI
- https://doi.org/10.1063/5.0348691
- Primary Topic
- MXene and MAX Phase Materials
- Type
- article
- Field-Weighted Citation Impact
- 0.00