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讨论了氢在合成氨催化剂铁上的状态问题,用量子化学半经验的 SCCC-LCAO-MO 方法计算了 Fe-H 的电荷分布.计算结果氢上带有0. 199个电子电荷.讨论了催化加氢反应中H~(6-)的作用机制.把目前从氮加氢合成氨的反应分成两类,一类是低价金属的分子氮络合物水解产生氨或肼,氢源来自溶液.另一类以氢作为还原剂和氢源,包括熔铁催化剂和铁-碳-钾体系.提出了 H~(6-)在合成氨过程中的重要作用.
The state of hydrogen on the ammonia catalyst was discussed, and the charge distribution of Fe-H was calculated by semi-empirical quantum chemical method SCCC-LCAO-MO. The calculation results showed that there were 0.199 electron charges on hydrogen. Hydrogen reaction in the mechanism of H ~ (6-). The current hydrogenation from nitrogen to ammonia reaction is divided into two categories, one is the formation of low-cost metal molecular nitrogen complex to produce ammonia or hydrazine hydrolysis, hydrogen source from the solution. A class of hydrogen as a reducing agent and hydrogen source, including the iron melting iron catalyst and iron - carbon - potassium system. H ~ (6-) in ammonia synthesis process plays an important role.