A First-Principles Study on the Hydration Behavior of (MgO)(n) Clusters and the Effect Mechanism of Anti-Hydration Agents

Magnesia-based refractory is widely used in high-temperature industries; its easy hydration is, however, a key concern in refractory processing. Understanding the hydration mechanism of MgO will help in solving its hydration problem. Herein, the hydration behavior of (MgO)(n) (n = 1–6) at the molecular level and the effect mechanisms of several anti-hydration agents on the hydration of (MgO)(4) were investigated with first-principles calculations. The results indicated that the following: (1) The smaller the (MgO)(n) cluster size, the more favorable the hydration of MgO and the tendency to convert into Mg(OH)(2) crystal; (2) Anti-hydration agents can coordinate with the unsaturated Mg atom of (MgO)(4) to form a bond, increasing the coordination number of Mg, thus reducing its activity when reacting with H(2)O; (3) The greater the number of −COOH groups and the longer the chain length in the anti-hydration agents, the better its effect of inhibiting the hydration of MgO. These findings could enhance the understanding of the mechanism of hydration of MgO and provide theoretical guidance for the design of novel anti-hydration agents.