With the minimum Gibbs energy of the system by computer simulation and experiments, the activity of activated coke (AC) and V
2O
5/AC was studied by the main components change in the system of flue gases activation. The results of calculating and experiments show that the change of value of carbon monoxide concentration in the system can be used to estimate the desulfurization activity of AC and V
2O
5/AC, and to find fitting flue gases. When the temperature of activation is 800°C, the carbon monoxide concentration increases as the amount of V
2O
5 in the AC rise, the V
2O
5 in the AC can be changed into V
2O
3 when there is carbon monoxide in the system. When the amount of V
2O
5 is greater than 5% of the AC, the increase trend of concentration of carbon monoxide will gradually weaken If there is air or O
2 in the desulfurization process, the V
2O
3 in the AC will be changed into V
2O
4, and then to active V
2O
5. The active V
2O
5 in porous AC has a higher catalytic activity than V
2O
5. In the temperature range of 150~200°C, the catalyst V
2O
5/AC shows good performance for SO
2 removal and is gradually deactivated at temperature above 200°C.
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