Development of sorbents with desired properties for CO2 capture is critical for advancement of sorption-enhanced water-gas-shift (SEWGS) technology. Current experimental studies on CO2 sorbent materials still lack in-depth understanding of chemical interactions between sorbent surfaces and CO2 molecules. A reactive dynamics study on the carbonation and calcination reactions for calcium oxide (CaO) using a reactive force field (ReaxFF) is reported in this paper. The simulations successfully predicted reactions of carbonation and calcination at various process conditions. Compared to a solid CaO particle, a hollow particle exhibited a higher reactivity and a higher capacity for CO2 adsorption, which are consistent with our experimental observations. Predicted activation energies of the calcination reaction for CaCO3 particles with difference sizes were comparable to experimental measurements in the literature. Results from this study demonstrated that the ReaxFF is an effective, useful, and quick method to assess kinetic performance of CO2 sorbents.

Reactive dynamics study of carbonation and calcination reactions for calcium oxide using a reactive force field

243rd National Meeting (2012)

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