Abstract
The enhancement of H2O on the carbonation reaction of CaO with CO2 is now widely recognized in the calcium-looping systems. However, the microscopic origins of steam-enhanced reactions remain unclear. A new insight into this issue from the atomic level is provided. We performed molecular dynamics (MD) simulations using a recently developed ReaxFF reactive force field to study the role of H2O on the carbonation reaction of CaO for enhancing CO2 capture. First, the effects of H2O on the carbonation reaction of CaO with CO2 were investigated by MD simulations combined with thermogravimetric analysis (TGA) experiments. Our calculation results well-supported by the TGA experiments showed that H2O just enhances CaO carbonation at the diffusion-controlled stage, whereas there is little influence on the kinetic stage. Then, we analyzed the properties of ion/gas diffusion and the solid product layer to deeply understand the role of H2O in the diffusion-controlled stage. It was found that the ion/gas diffusion coul...
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