Effects of nitrogen and oxygen functional groups and pore width of activated carbon on carbon dioxide capture: Temperature dependence

•Monte Carlo simulation was used to describe experimental data.•The SFG is the major key to high adsorption affinity only in the proper pore size.•The pyridine group is more favorable for CO2 adsorption than the OH group.•Pore width is the dominant factor for reaching high CO2 adsorption capacity.•The effectiveness of pore widths oscillated with temperature.