【摘要】 <正> 一、引言 1973年在我国第二次固氮会议上,许多单位在日本田丸合成氨EDA催化剂的基础上,提出了以碱金属Na为电子授主的EDA体系催化合成氨的报告,活性都比田丸的高。1974日本Ozaki又报导了钌——钾EDA体系催化合成氨的文章。我国固氮EDA协作组采用金属钾的EDA催化剂,得到比金属Na高得多的合成氨的活性。更多还原

【Abstract】 The coordination activation of N2 on models KFeN2, NaFeN2 and AlFeN2 of ammonia synthesis EDA catalysts have been calculated by using charge electronconsistent EHMO method. It is indicated that the alkali metals K and Na would promote the activation of N2 through Fe atom. The metal Al also has the fame effect of reducing the chemical bond strength of N2. On these model-compounds the two N atoms both have negative charge, which will facitatc the reaction with electrophilic reagent. The rerults of calculation are compared with those of Fe2N2.更多还原