DFT theoretical calculations show that the absolute values of absorption potentials that the carbon atoms in semi-cokes impose on the molecules of SO2 are larger than those of NO.

• 计算结果表明:半焦中碳原子作用于SO2的吸附势绝对值大于其作用于NO的吸附势绝对值,当SO2和NO同时存在时,半焦更容易吸附SO2;