【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。更多还原

【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.更多还原