论文部分内容阅读
用DV—X_α方法对铁石墨嵌合物及乙炔、乙烯在其上的吸附行为进行了研究。计算结果表明,铁石墨嵌合物的生成不仅引起了催化位铁几何排列的变化,而且改变了铁的电子性质。乙炔在吸附过程中能通过π→d,d→π~*相互作用,有效地削弱C—Cπ键,有利于进行加氢还原。乙烯不能通过这种机理被铁石墨嵌合物有效地活化。在此基础上,讨论了铁石墨嵌合物电极对乙炔的电催化还原作用,认为乙炔以负离子形式,缔合式吸附在电极表面,直接在电极上还原为乙烯。
The DV-X_α method was used to study the adsorption behavior of iron-graphite chrome and acetylene and ethylene on it. The calculated results show that the formation of Fe-chrome matrices not only leads to the change of geometric arrangement of catalytic beds, but also changes the electronic properties of iron. Acetylene can weaken the C-Cπ bond through the interaction of π → d, d → π ~ * in the adsorption process, which is good for hydrogenation reduction. Ethylene can not be effectively activated by iron-graphite chimeras by this mechanism. On this basis, the electrocatalytic reduction of acetylene on ferrochromium electrode was discussed. It was found that acetylene adsorbed on the surface of the electrode in the form of negative ions and reduced to ethylene directly on the electrode.