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 that the CO2 adsorption process is the determining
step in the gasification process.