Research Abstract


Unique behaviour of dinitrogen-bridged dimolybdenum complexes bearing pincer ligand towards catalytic formation of ammonia

2014年4月28日 Nature Communications 5 : 3737 doi: 10.1038/ncomms4737


田中 宏昌1,2, 荒芝 和也3, 栗山 翔吾3, 笹田 瑛1,2, 中島 一成3, 吉澤 一成1,2 & 西林 仁昭3

  1. 九州大学先導物質化学研究所
  2. 京都大学触媒電池元素戦略研究拠点
  3. 東京大学大学院工学系研究科
It is vital to design effective nitrogen fixation systems that operate under mild conditions, and to this end we recently reported an example of the catalytic formation of ammonia using a dinitrogen-bridged dimolybdenum complex bearing a pincer ligand, where up to twenty three equivalents of ammonia were produced based on the catalyst. Here we study the origin of the catalytic behaviour of the dinitrogen-bridged dimolybdenum complex bearing the pincer ligand with density functional theory calculations, based on stoichiometric and catalytic formation of ammonia from molecular dinitrogen under ambient conditions. Comparison of di- and mono-molybdenum systems shows that the dinitrogen-bridged dimolybdenum core structure plays a critical role in the protonation of the coordinated molecular dinitrogen in the catalytic cycle.