About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
Understanding the Ammonia Producing Potential of the Co<sub>3</sub>Mo<sub>3</sub>N Material with the Use of DFT and MACE-MPA |
| Author(s) |
Nicholas Humphrey, Matthew Witman, Andrea Ambrosini, Vitalie Stavila, Dan Catalin Spataru |
| On-Site Speaker (Planned) |
Nicholas Humphrey |
| Abstract Scope |
Co<sub>3</sub>Mo<sub>3</sub>N has been shown to produce NH<sub>3</sub> at low pressures of H<sub>2</sub> gas and elevated temperatures via denitridation to Co<sub>6</sub>Mo<sub>6</sub>N. Co<sub>3</sub>Mo<sub>3</sub>N can be regenerated from Co<sub>6</sub>Mo<sub>6</sub>N with N<sub>2</sub> gas, giving rise to the possibility of a cheaper and carbon free production of ammonia for demands such as farming. The nitrogen atoms occupy two sublattices for each phase, resulting in 16,777,216 possible configurations across nitrogen concentration, making a DFT study of nitrogen vacancies intractable. We use the ML-trained potential, MACE-MPA, to sample both sublattices at various nitrogen concentrations to predict isotherms of the material. Following investigation of bulk nitrogen atom diffusion, we study nitrogen activation and subsurface nitrogen diffusion for both phases on the (111) surface. This study will aid our materials discovery team in their aim to find a similar material with better ammonia production capabilities. SNL is managed and operated by NTESS under DOE NNSA contract DE-NA0003525. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Thin Films and Interfaces |