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Heterogeneous catalysisH 2000 Modeling Dinitrogen Activation by Lithium: A Mechanistic Investigation of the

Cleavage of N2 by Stepwise Insertion into Small Lithium Clusters. — Activation of N2 by Li is investigated by DFT calculations of interactions of N2 with Li2, Li4, Li6, and Li8 model clusters. The results show that N2 readily forms complexes at various positions of the Li model clusters which interconvert over generally low barriers. A minimum of eight Li atoms are needed to cleave the triple bonded nitrogen completely in a highly exothermic process. Lithium by itself is not a catalyst, but its incorporation into complexes might facilitate the development of a nitrogen fixation catalyst. — (ROY, D.; NAVARRO-VAZQUEZ, A.; VON RAGUE SCHLEYER*, P.; J. Am. Chem. Soc. 131 (2009) 36, 13045-13053; Cent. Comput. Quantum Chem., Univ. Ga., Athens, GA 30602, USA; Eng.) — W. Pewestorf

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