“…Initially, the selection of anion X is based on observations highlighting their similar size and electronegativity, which result in comparable properties. 35 Subsequently, we validate our selection through Density Functional Theory (DFT) calculations and chemical engineering modelling and simulation. This contribution demonstrates a novel strategy that employs magnesium-based dopants to achieve two key objectives: (1) maintaining a balanced CO 2 -philic and CO 2 -phobic function and (2) inhibiting the formation of MgCO 3 along the composite interfaces in the design of ternary MgO–H 2 O–MgX systems.…”