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过渡金属化合物的CNDO计算(Ⅱ)——α-Fe吸附分子氮的活性中心模型

CNDO CALCULATIONS ON TRANSITION METAL COMPOUNDS (Ⅱ) ——ACTIVE CENTER MOBELS OF N2 ABSORPTION ON α-Fe(111) PLANE CLUSTERS

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【作者】 王志中丁德增唐敖庆

【Author】 Wang Zhizhong, Ding Dezeng and Tang Aoqing (Institute of Theoretical Chemistry, Jilin Universiry, Changchun)

【机构】 吉林大学理论化学研究所吉林大学理论化学研究所

【摘要】 本文采用自旋非限制的CNDO-SCF方法研究了α-Fe吸附分子氮的活性中心模型,讨论了各种吸附模型的N2活化程度,以及各种原子簇模型的费米能级、分子轨道系数等。

【Abstract】 In this paper we have studied active center models of N3 adsorption on α-Fe(lll) plane clusters by the CNDO method. Obtained conclusions are following:(l)The end-on and the side-on complexes activate dinitrogen by coordination through mainly weakening π-bond in the N2 molecules. (2) For N2 adsorptions on the Fe4 clusters, the bomb-laying type activates the triple bond of the N2 molecules more than the perpendicular-insertion type. (3) For N2 adsorptions on the Fe7 clusters, the perpendicular-insertion type activates the triple bond of dinitrogen more than the bomb-laying type. In general, Fe7 clusters activate triple bond of dinitrogen more than the Fe4 clusters. (4) When we consider the charges on the adsorpted dinitrogen in all perpendicular-insertion models sn atom N placing far from adsorbent atom Fe is carried more negatively. The Hδ+ attaches the outside N atom favorably, but for all bomb-laying adsorption types this is not true.

  • 【文献出处】 高等学校化学学报 ,Chemical Research In Chinese Universities , 编辑部邮箱 ,1983年02期
  • 【被引频次】1
  • 【下载频次】36
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