Conversion of stationary-source carbon dioxide emissions into mineral carbonates has recently emerged as one of the most promising carbon sequestration options, providing permanent CO_2 disposal, rather than storage. Mg-rich serpentine-based minerals represent particularly attractive feedstock candidates for the process due to their vast natural abundance and low-cost. Minimizing the process cost via optimization of the reaction rate and degree of completion is the remaining challenge. As discussed in the preceding article, the chemical processes involved in the mineral decomposition and carbonation are quite complex and a detailed understanding and interpretation is challenging. In this companion article we discuss how first-principles computational solid-state and materials simulation methodology has been used to elucidate and synthesize new conceptual understanding, with a special emphasis on the serpentine heat-treatment process described in the previous article.
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