About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
Stabilization of CaO Nanocrystals via Doping |
| Author(s) |
Jayden Leonard, Ivette M. Morales, William J. Bowman, Pratik P. Dholabhai |
| On-Site Speaker (Planned) |
Jayden Leonard |
| Abstract Scope |
The carbonate looping cycle is a leading focus in many industries as a cost-effective means of controlling CO2 emissions, with an increased interest in improving overall cycle stability and efficiency. Atomistic simulations were used to predict the stability of low-index CaO surfaces ([100], [110], and [111]) as well as grain boundaries (Σ17 tilt, Σ5 tilt, and Σ5 twist) with and without dopants. The use of varying divalent, trivalent, and tetravalent dopants showed a significant reduction in surface energy for all nanostructures, with the Ca2+ vacancies associated with trivalent and tetravalent dopants inducing the largest decreases. Ca and O vacancies without the addition of dopants were also studied, showing less significant decreases in energy than when paired with dopants. These dopant- and defect-induced reductions in surface energy offer new insights into the stabilization of CaO nanocrystals, with implications for enhanced carbonate looping. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Surface Modification and Coatings, Computational Materials Science & Engineering |