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中国物理学会期刊

N2在Cr(110)表面的强化学吸附与离解

CSTR: 32037.14.aps.41.295

STRONG CHEMISORPTION AND DISSOCIATION OF N2 ON Cr(110) SURFACES

CSTR: 32037.14.aps.41.295
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  • 用原子交叠和电子离域-分子轨道(ASED-MO)方法研究N2在Cr(110)面的化学吸附过程。结果表明,N2平行吸附于Cr(110)面的四度空位,N-N轴平行于110方向,与传统的σ施予和π弱反键作用不同,N2在Cr(110)面平行吸附时,不仅3σg而且1πμ分别向衬底施予0.97和0.54个电子,同时1πg的反向键合增加到1.83个电子,这导致平行吸附比垂直吸附具有更低

     

    An ASED-MO method has been applied to investigate the N2 chemisorption on Cr(110) surface. The results show that N2 chemisorbs parallelly on the 4-fold site with N-N axis parallel to 110 direction. Different from the tranditional σ-donation and π weak backbonding concepts, the N2 chemisorption on Cr(110) has both the 3 σg and 1 πμ donations of 0.97 and 0.54 electrons. At the same time, the backbonding to the 1 πg orbital increases to 1.83 electrons. Both these factors make the lying-down orientation being favored over the upright orientation. Furthermore, the N-N bond length strenches 17%, the N-N bond order decreases to below 1, and the dissociation barrier is only about 0.15 eV. All the above calculation results are in good agreement with relevant experiments.

     

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