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

Molecular Structure Evaluation and Image-Guided Atomistic Representation of Hard Carbon Electrodes

“…Figure 3f display the curvature creation process, the example curved fringe was divided into 6 segments with the location, angle, and lengths from the advanced curvature analysis. Heteroatoms and their functionality were added using Material Studio scripts 32 that automated a good portion of this construction component. Moreover, Fig.…”