The spinel Co₃O₄ has many beneficial properties for potential use in catalysis. In operando, water is always present and alters the properties of the catalyst. We have used ab initio molecular dynamics to understand the effect of water and solvation on the structure and reactivity of the Co₃O₄ (001) A-type and B-type surface terminations. Water adsorbs on both terminations via a partial dissociative mode, and the A-termination is seen to be more reactive. On this surface, a higher degree of dissociation is observed in the topmost layers of the crystal in contact with water. Water dissociates more frequently on the Co²⁺ sites (about 75%) than on the adjacent Co³⁺ sites, where the degree of dissociation is about 50%. Increasing water coverage does not change the degree of water dissociation significantly. OH⁻ adsorption on the Co²⁺ sites leads to a reduction of the amount of reconstruction and relaxation of the surface relative to the clean surface at room temperature. Proton transfer within the water films and between water molecules and surface has localized character. The B-terminated interface is less dynamic, and water forms epitactic layers on top of the Co³⁺ sites, with a dissociation degree of about 25% in the contact layer.

尖晶石Co ₃ O ₄具有许多有益的性能，可潜在地用于催化。在操作中，水总是存在并且会改变催化剂的性能。我们已经使用从头算分子动力学来了解水和溶剂化对Co ₃ O ₄（001）A型和B型表面终止剂的结构和反应性的影响。水通过部分解离模式吸附在两个末端上，并且可以看到A末端更具反应性。在该表面上，在与水接触的晶体的最顶层观察到更高的解离度。与相邻的Co ³⁺相比，水在Co ²⁺位置解离的频率更高（约75％）分离度约为50％的位点。增加水的覆盖率不会明显改变水的离解度。OH ^-吸附在共同²⁺位点导致在室温下为减少相对于清洁表面的表面的重建和松弛的量。水膜内以及水分子与表面之间的质子转移具有局部性。B终止的界面动力学较弱，水在Co ³⁺位点的顶部形成表观层，接触层中的离解度约为25％。