The pore size range of activated carbon has an important effect on formaldehyde adsorption, while nitrogen-doped can promote formaldehyde adsorption, but the mechanism of nitrogen-doped on formaldehyde adsorption at different pore size range has not been elaborated clearly. Therefore, this paper investigates the effect of range on formaldehyde adsorption at different pore size scales. Through simulation, it is concluded that nitrogen-doped does not broaden the optimal pore size for formaldehyde adsorption and the optimal pore size is still 6 Å, but nitrogen-doped can improve the non-bonding interactions between formaldehyde molecules and activated carbon by changing the electrostatic distribution on the surface of activated carbon, which enhances the adsorption of formaldehyde molecules. In addition, the non-bonding interaction between formaldehyde molecules and activated carbon decreases with increasing pore size, whereas nitrogen-doped enhances the non-bonding interaction between formaldehyde molecules and activated carbon, and therefore nitrogen-doped improves the limiting pore size of activated carbon for formaldehyde adsorption.

中文翻译：

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掺氮活性炭对不同尺度孔隙甲醛吸附行为的影响


活性炭的孔径范围对甲醛吸附有重要影响，掺氮可以促进甲醛吸附，但不同孔径范围掺氮对甲醛吸附的机理尚未阐明。因此，本文研究了不同孔径尺度下范围对甲醛吸附的影响。通过模拟得出，氮掺杂并没有拓宽甲醛吸附的最佳孔径，最佳孔径仍为6 Å，但氮掺杂可以通过改变甲醛分子与活性炭之间的非键相互作用来改善甲醛分子与活性炭之间的非键相互作用。活性炭表面分布有静电，增强了对甲醛分子的吸附作用。此外，甲醛分子与活性炭之间的非键相互作用随着孔径的增大而减小，而氮掺杂增强了甲醛分子与活性炭之间的非键相互作用，因此氮掺杂提高了活性炭的极限孔径用于甲醛吸附。