Unraveling the role of rare earth dopants (Ce, La, Sm, and Y) in modifying the catalytic effect of TiO2 for MgH2 dehydrogenation: a first-principles analysis
Xinru Zhu, Yaru Liu, Zhaohui Huang, Lumin Wang, Ling Wang, Min Li, Zhen Li, Yuexing Zhang, Longqing Yang, Xiaoli Wang · 2026
Read Unraveling the role of rare earth dopants (Ce, La, Sm, and Y) in modifying the catalytic effect of TiO2 for MgH2 dehydrogenation: a first-principles analysis by Xinru Zhu, Yaru Liu, Zhaohui Huang, Lumin Wang, Ling Wang, Min Li, Zhen Li, Yuexing Zhang, Longqing Yang, Xiaoli Wang (2026) in the Tower of Babel, a free online library of public-domain works preserved in clean, searchable text. No sign-up. The full text is served as a plain-text file at a predictable URL, where text is present: https://antarctic-labs.com/tower-of-babel/pmc-13537203.txt.
Description
Xinru Zhu and co-authors compute how rare earth atoms sprinkled into a catalyst help release hydrogen from its solid store, in a 2026 study. Magnesium hydride holds hydrogen well but gives it up sluggishly, thanks to strong internal bonds. A titanium oxide coating with catalyst metals speeds the release. The team tested four rare earth dopants in simulation: cerium, lanthanum, samarium, and yttrium.
Both ways of placing dopants, swapping into the lattice or squeezing between atoms, sharpened charge transfer at the surface. A new bonding channel between the rare earth and hydrogen weakened the store's grip. Effects differed by element and placement; yttrium even tore the molecule apart on contact in one setup. The map guides catalyst design for hydrogen storage.
Catalog record
| CREATOR | Xinru Zhu, Yaru Liu, Zhaohui Huang, Lumin Wang, Ling Wang, Min Li, Zhen Li, Yuexing Zhang, Longqing Yang, Xiaoli Wang |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 29 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |