Enhancing the hydrogen evolution reaction on O-terminated Ti 3 C 2 MXenes via dual non-metal doping: a first-principles study
Abstract
. Furthermore, crystal orbital Hamilton population (ICOHP), density of states (DOS), and charge density difference (CDD) analyses reveal the change in the electronic structure of the catalyst surface and enhance its HER activity. This work not only elucidates the mechanistic role of non-metal co-doping in enhancing HER activity but also brings new prospects to the potential of MXenes in HER catalysis.
Fields of Study & Subjects
MXene and MAX Phase Materials
Electrocatalysts for Energy Conversion
Ammonia Synthesis and Nitrogen Reduction
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 28
- Issue
- 9
- Pages
- 5755–5767
- Publication date
- 1 January 2026
- Language
- EN