Exploring Mechanisms of Hydration and Carbonation of MgO and Mg(OH)₂ in Reactive Magnesium Oxide-Based Cements.

ABSTRACT: 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. Parametric indicators such as adsorption energies, charge transfer, electron localization function, adsorption/dissociation energy barriers, and the mechanisms of interaction of H₂O and CO₂ molecules with MgO and brucite (Mg(OH)₂) clusters are considered. The following hydration and carbonation interactions relevant to RMCs are e

SUBMITTER: Gardeh MG 

PROVIDER: S-EPMC9014411 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature