煤分子中—HCOH—初期氧化反应机理研究

OXIDATION MECHANISM STUDY AT INITIAL STAGE OF A SIMULATED COAL MOLECULE WITH—HCOH—

根据煤分子中α位带羟基的次甲基键(—HCOH—)活性基团与O2反应的可能路径,计算确定出反应物及产物和稳定中间体的平衡构型,运用DFT方法对可能的反应路径推测(—HCOH—)活性基团煤分子初期氧化生成水和二氧化碳的反应过程,并通过计算热力学和动力学得出反应焓变、吉布斯自由能和活化能等重要参数,得到α位带羟基的次甲基键的活性及热效应,从而为煤氧复合微观反应机理的研究提供理论依据.

The possible products and intermediates of the reaction on -HCOH- and oxygen were studied theoretically by DFT method. The stationery structures of reactants, products and intermediates were found. The oxidation process at initial stage of coal molecule were presumed. Through calculation of thermodynamics and dynamics analysis, the important parameter like the changes of enthalpy,Gibbs free energy and activation energy were discussed. It is academic basis of coal＇s oxidation.