Investigate the Adsorption Behavior of CO2on Char–Inorganic Compound Model for Coal Gasification

Abstract

The effect of inorganic compounds (e.g., Na2CO3, CaCl2, FeCl3, and H3BO3) on the gasification reactivity was investigated. On the one hand, coal and CO2 gasification experiments were performed using a thermogravimetric analyzer. On the other hand, five models (Na2CO3-char, CaCl2-char, FeCl3-char, char, and H3BO3-char) were established in Materials Studio software due to the fact that the char gasification is the rate-determining section. Then the adsorption mechanism of gasification agent (CO2) in the above five models was simulated using the grand canonical Monte Carlo method. After that, diffusion coefficient and adsorption activation energy were estimated. From the results of experiments, the catalytic ability followed the sequence of Na2CO3-coal > CaCl2-coal > FeCl3-coal > coal > H3BO3-coal. By comparing the activation energy of CO2 adsorption in simulation, it may be noted that the sequence of CO2 adsorption ability is the same as the inorganic compound catalytic ability. Therefore, it is inferred th...