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Enzymatic and catalytic reduction of dinitrogen to ammonia: Density functional theory characterization of alternative molybdenum active sites

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Enzymatic and catalytic reduction of dinitrogen to ammonia Density functional theory characterization of alternative molybdenum active sites.htm (404bytes)
Date
2005-02
Author
Zexing Cao
曹泽星
Zhaohui Zhou
周朝晖
Huilin Wan
万惠霖
Qianer Zhang
张乾二
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  • 化学化工-已发表论文 [14469]
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Abstract
We used density functional calculations to model dinitrogen reduction by a FeMo cofactor containing a central nitrogen atom and by a Mo-based catalyst. Plausible intermediates, reaction pathways, and relative energetics in the enzymatic and catalytic reduction of N-2 to ammonia at a single Mo center are explored. Calculations indicate that the binding of N-2, to the Mo atom and the subsequent multiple proton-electron transfer to dinitrogen and its protonated species involved in the conversion of N-2, are feasible energetically. In the reduction of N-2, the Mo atom experiences a cycled oxidation state from Mo(IV) to Mo(VI) by nitrogenase and from Mo(III) to Mo(VI) by the molybdenum catalyst, respectively, tuning the gradual reduction of N-2. Such a wide range of oxidation states exhibited by the Mo center is crucial for the gradual reduction process via successive proton-electron transfer. Present results suggest that the Mo atom in the N-centered FeMo cofactor is a likely alternative active site for dinitrogen binding and reduction under mild conditions once there is an empty site available at the Mo site. (c) 2005 Wiley Periodicals, Inc.
Citation
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2005,103(3):344-353
URI
http://dx.doi.org/doi: 10.1002/qua.20492
https://dspace.xmu.edu.cn/handle/2288/11213

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