Modeling the nitrogenase FeMo cofactor

被引:95
作者
Rod, TH [1 ]
Norskov, JK [1 ]
机构
[1] Tech Univ Denmark, Dept Phys, CAMP, DK-2800 Lyngby, Denmark
关键词
D O I
10.1021/ja001163q
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Density functional calculations are used to describe the nitrogenase FeMo cofactor and its interaction with N-2, H-2, H2O, and CO. Different models of the active part of the cofactor are investigated, and it is shown that a detailed description of the adsorption of different substrates can be obtained in good agreement with available experimental information. In addition, we propose a reaction path for the catalytic synthesis of ammonia through the gradual hydrogenation of molecular N-2 adsorbed on the Fe part of the cofactor.
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页码:12751 / 12763
页数:13
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