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Energetics and Mechanism of a Room‐Temperature Catalytic Process for Ammonia Synthesis (Schrock Cycle): Comparison with Biological Nitrogen Fixation
Author(s) -
Studt Felix,
Tuczek Felix
Publication year - 2005
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200501485
Subject(s) - catalytic cycle , catalysis , ammonia , nitrogen fixation , steric effects , nitrogen , chemistry , combinatorial chemistry , mechanism (biology) , chemical engineering , computer science , biochemical engineering , organic chemistry , physics , engineering , quantum mechanics
The transformation of N 2 to 2 NH 3 on a Mo III complex containing a sterically shielding triamidoamine ligand is investigated with the help of DFT calculations, providing the energy profile and mechanism of the first truly catalytic process of ammonia synthesis working under ambient conditions and proceeding via well‐defined intermediates (see catalytic cycle). It is shown that ammonia synthesis with this artificial system works with an energy expenditure comparable to that of biological nitrogen fixation.