The characteristic of competitive adsorption of HCHO and C₆H₆ on activated carbon by molecular simulation

explore the characteristic of competitive adsorption of formaldehyde (HCHO) and benzene (C6H6) on activated carbon, the slit models of activated carbon with different pore sizes of 1 nm, 2 nm and 4 nm were constructed by using the Visualizer module of Materials Studio molecular simulation software. The adsorption of single-component C6H6 and HCHO at three different temperatures of 288.15K,293.15K and 323.15K were conducted by the method of grand canonical Monte Carlo. Experiments were carried out to verify the accuracy of simulation results. For the single-compound adsorption, the adsorption amount of C6H6 varied little at different temperature conditions, while the pore size had a significant effect on the adsorption amount of C6H6, and the adsorption capability increased as the pore size goes up. The adsorption capacity of HCHO decreased as the temperature goes up, and the adsorption capacity of both 1 nm and 4 nm pore size activated carbon was less than that of 2 nm pore size. As for the competitive adsorption, HCHO has a better adsorption effect by activated carbon when the pore is in small size like 1 nm, while the competitive adsorption ability of C6H6 is much better than HCHO as the pore size goes up to 2 nm or 4 nm.