Exploring Mechanisms of Hydration and Carbonation of MgO and Mg(OH) in Reactive Magnesium Oxide-Based Cements.

Reactive magnesium oxide (MgO)-based cement (RMC) can play a key role in carbon capture processes. However, knowledge on the driving forces that control the degree of carbonation and hydration and rate of reactions in this system remains limited. In this work, density functional theory-based simulations are used to investigate the physical nature of the reactions taking place during the fabrication of RMCs under ambient conditions.