First-principles investigation of transition metal doping effects on H 2 dissociative adsorption in TiFe-based alloys
Abstract
on the TiFe (110) surface, whereas Co (substituting Fe or Ti sites) and Sc (substituting Ti sites) significantly reduce adsorption energies. Considering both substitution propensity and adsorption performance, the Co substituted Fe and Sc substituted Ti systems demonstrate the greatest application potential. Electronic structure analysis shows that doping with different elements causes different degrees of orbital hybridization and charge redistribution. This is the main reason for the changes in the adsorption capacity of the doped surfaces.
Fields of Study & Subjects
Hydrogen Storage and Materials
Hydrogen embrittlement and corrosion behaviors in metals
Electrocatalysts for Energy Conversion
Publication details
- Journal / source
- Nanoscale
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 18
- Issue
- 15
- Pages
- 8352–8360
- Publication date
- 1 January 2026
- Language
- EN