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本文用Monte Carlo模拟方法从微观角度研究了脱氧反应速率对F-T合成反应的影响。结果表明当CO_2生成速率增加时,催化剂表面H物种的覆盖度随之增加,提高F-T反应的活性,降低C_2产物的选择性;当H_2O生成速率<10~(-3)时,催化剂表面CO的覆盖度增加,促进F-T反应活性。当H_2O的生成速率>10~(-3)时,由于表面H物种覆盖度降低,使得F-T反应活性降低,C_2产物的选择性增加。通过对脱氧反应与F-T反应的相互影响进行研究,揭示了脱氧反应与F-T反应活性、选择性的影响,从而对催化剂研发、工艺条件选择提供了一定的理论指导。
In this paper, Monte Carlo simulation method was used to study the effect of deoxygenation rate on F-T synthesis from a microscopic point of view. The results showed that when the CO 2 formation rate increased, the coverage of H species on the catalyst surface increased, which increased the activity of FT reaction and decreased the selectivity of C 2 product. When the formation rate of H 2 O <10 -3, the CO Coverage increased, and promote FT reactivity. When the formation rate of H_2O is higher than 10 ~ (-3), the F-T reactivity decreases and the selectivity of C_2 products increases due to the decrease of surface H species coverage. The interaction between deoxygenation reaction and F-T reaction was studied to reveal the influence of deoxygenation reaction and F-T reactivity and selectivity, which provided some theoretical guidance for catalyst development and process conditions selection.