Hydrogen Diffusion in Ti<sub>3</sub>C<sub>2</sub> MXenes.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 39951555.
- Also identified by DOI 10.1021/acs.nanolett.4c05749 and PMC identifier 11869355.
- Licence recorded as CC BY.
- The licence permits redistribution, so the abstract is shown in full and the full text is available from the publisher.
Abstract
For energy storage in 2D MXenes using hydrogen, it is crucial to understand the relevant diffusion mechanisms. Density functional theory was used to determine hydrogen migration barriers, hopping frequencies, enthalpy and entropy of vacancy formation, and the diffusion coefficient of various possible migration paths. The results show that H diffusion is primarily governed by interstitial diffusion. For all investigated diffusion paths, the diffusion coefficients and prefactors, <i>D</i><sub>0</sub>, the corresponding activation energy, <i>E</i>, and the hopping frequencies are calculated from the ab initio approach.