| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 296195 | Nuclear Engineering and Design | 2015 | 7 Pages |
•We report effectiveness and possible mechanisms of Na atom and Ti nanoparticle surface interaction to the sodium water reaction.•Chemical interaction between Na atom and Ti nanoparticle surface was evaluated by ab initio calculation with density functional theory.•Covalent like metallic Na adsorbed atomic layer onto Ti(0 0 0 1) surface was found and its strength was evaluated as 1.65 eV.•We postulate that strong chemical interaction between Na atoms and Ti NP surface increase both hydration energy and activation energy required initiate SWR.
The sodium–water reaction (SWR) is a serious impediment to development of sodium fast cooled nuclear reactors. The reaction can be suppressed by suspending 2 at% of 10-nm Ti nanoparticles (NPs) in liquid Na, but the mechanisms by which the Ti NPs suppress the SWR are not known. In this study, ab initio calculation revealed a strong chemical bond with interaction strength 1.65 eV (64.5 kT at 298 K) between Na atoms and the Ti NP surface. We postulate that this interaction with Ti atoms causes a layer of Na atoms to form on the Ti NP surface, and that this layer increases both hydration energy and the activation energy required to initiate SWR. As a result, these interactions suppress the SWR by reducing effective reaction area.
