| About this Abstract |
| Meeting |
2022 TMS Annual Meeting & Exhibition
|
| Symposium
|
Late News Poster Session
|
| Presentation Title |
D-29: DFT Studies on the HER Activity, Electronic Structure, and Bonding Properties of the Boride MoxVx-1B2 (0 < x < 1) |
| Author(s) |
Johan Achy Yapo, Eunsoo Lee, Boniface Fokwa |
| On-Site Speaker (Planned) |
Johan Achy Yapo |
| Abstract Scope |
Samples of the solid solution range of MoxVx-1B2 (x=0.1 to 0.9) were synthesized and experimental measurements of their Hydrogen evolution reaction (HER) activity revealed an increase in activity with increasing Mo content peaking at Mo0.7V0.3B2 before decreasing. In this work density-functional theory (DFT) is used to study the HER active sites of the {110} and {101} layers of both Mo0.5V0.5B2 and Mo0.66V0.33B2 using the calculated Gibbs free energy of hydrogen (ΔGH) binding onto the surface as the descriptor. In conjunction with this it was also experimentally found that the c lattice parameter also followed the same trend of increasing to a maximum for Mo0.7V0.3B2 before decreasing. In the next part of this study, the density of state (DOS) and Crystal Orbital Hamilton Populations (COHP) of the models will be studied to find the relationship between their electronic structures and bonding properties of these borides to their HER activity. |
| Proceedings Inclusion? |
Undecided |
| Keywords |
Computational Materials Science & Engineering, Energy Conversion and Storage, |