| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Materials for Sustainable Hydrogen Energy
|
| Presentation Title |
High-entropy Transition Metal Carbides: 2D Materials with Tunable Catalytic Activity |
| Author(s) |
Mohammad H. Ghoncheh, Zhiwen Chen, Pedro G Demingos, Chandra Veer Singh |
| On-Site Speaker (Planned) |
Mohammad H. Ghoncheh |
| Abstract Scope |
The Hydrogen Evolution Reaction (HER) in High-entropy Transition Metal Carbides (HE MXenes) as next-generation electrocatalysts was computationally studied using First-principles Density Functional Theory. The investigation focused on the role of active lattice sites on the adsorption energy of hydrogen atoms through the Vomer-Heyrovsky and Vomer-Tafel HER mechanisms at different stoichiometries of transition metal elements in (Ti(1-∑Xi)VX1MoX2CrX3)2C(-OH)2 HE MXenes. The Nudged Elastic Band technique was used to identify the most favorable diffusion path of H* and the corresponding energy barrier at each diffusion step. Results indicated that (Ti0.25V0.125Mo0.25Cr0.125)2C(-OH)2 HE MXene exhibits a low energy barrier for H* diffusion over Mo atoms, facilitating HER with a long-range diffusion path compared to the pristine composition, Ti2C(-OH)2. Hence, HE MXenes emerge as a new class of 2D materials offering promising electrocatalytic activity and incorporating less-noble, rare, and expensive alloying elements. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Sustainability, High-Entropy Alloys, Computational Materials Science & Engineering |