adsorption site

The spin magnetic moment of b site is the largest in all possible adsorption sites.

在所有可能的吸附模式中，b吸附位的自旋磁矩最大。

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Adsorption Site and State for N Atom on Fe Low-index Surfaces

氮原子在铁低指数面上的吸附位和吸附态

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The calculated results show that the most favorable adsorption site is the ( 2Nd+ Mg) hollow site, and the adsorption energy decreases as the coverage increases.

结果表明，最稳定的吸附点为（2Nd+Mg）空位，且随着覆盖率的增大，吸附能大致呈下降趋势。

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Molecular modeling computational method proves that the obvious inhibition effect of HEDP comes from the adsorption around kink site.

分子模拟计算证实HEDP的阻垢效果来自扭折点的吸附。

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The 1-hydroxy ethylidene-1,1-diphosphonic acid ( HEDP) adsorption at the kink site on { 104} plane of calcite crystallite and the deposition of CaCO_3 near that kink site have been simulated by the computational method of the molecular modeling.

运用分子模拟的计算方法，模拟了羟基亚乙基二膦酸（HEDP）分子在方解石{104}面上扭折点处的吸附，以及方解石{104}面上扭折点附近碳酸钙分子的沉积过程。

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In order to understand the general rule and nature of the interaction between adsorbed species and metallic surfaces, the equilibrium structure, the most stable adsorption site and the adsorption strength have been systemically studied.

通过系统地调查吸附物种的吸附平衡构型、最稳定吸附位、吸附强度，揭示了影响小分子与Pt及其合金表面作用的主要因素，以及一般规律。

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⑶ competitive absorbing mechanism, that is, prevent water molecule react to clay to form organic texture which can make the clay expand and disperse through scrambling for adsorption site on clay mineral in the mud shale with water molecule;

竞争吸附机理，通过与水分子争抢页岩中粘土矿物上的吸附位置，阻止水分子与粘土反应形成可使粘土膨胀分散的有机结构；

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It is found that the coordination number of the adsorption site on gold cluster is responsible for the strength of interactions.

此外金团簇上吸附点的配位数影响着这种相互作用的大小。

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The favorite adsorption site of Ni ( 111)-O system is apparently independent of coverage. Oxygen atoms adsorb on the fcc site at all coverage.

氧原子在Ni（111）表面的择优吸附位不受覆盖度影响，氧原子均优先吸附到三重洞位。

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Hot plate with silicon wafer lowered to heating position. The variation of heat of formation and O-H bond lengths with the adsorption distance have been calculated. The results show that there are two active adsorption site on the model zeolite.

加热板与矽晶圆降低至加热位置。通过模拟计算确定了两个低能吸附位点及相应的吸附热，结果与实验值非常接近。

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The Ni-Ni bridge site is the most stable hydrogen adsorption site. The reason of the high temperature for releasing hydrogen is the strong interaction between H to Ni. 2.

最稳定的氢吸附位是Ni-Ni桥位，放氢温度高的原因是H-Ni间强的相互作用。

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N2 was found to be preferentially adsorbed in the same site as CO2, the H2 adsorption site being located in the interlayer region of the zeolite.

N2优先吸附位置与CO2的位置相同，而H2吸附的位置是在沸石的层间区域。

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In different alloy surfaces, the adsorption of H is less stable accompanied by the increase of Au atom of the adsorption site and CO shows a good selectivity.

在不同的合金表面，含Au原子数越多的吸附位H的吸附能越小，CO表现出了很好的选择性。

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Similarly to the case of M ( Cu, Ag, Au) adsorption on the CeO2 ( 111) surface, there exist the several electron localization configurations for the same adsorption site.

类似于M（Cu，Ag，Au）吸附在CeO2（111）面的情形，同一个吸附位置也存在不同的电子局域构型。

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NO2 adsorption in this site makes some changes to partial density of state ( PDOS) of surface atoms, and produces extra energy level near the valence band in band gap.

NO2在此位置的吸附改变了表面各原子的分波态密度，并且在靠近价带的位置产生了额外的受主能级。

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The adsorption site strength of ammonia, oxygen and propylene in the fresh catalyst is weaker, and the adsorption site density is greater, so its catalytic activity is better.

新鲜催化剂对NH3、O2和丙烯的吸附强度较弱，但吸附中心密度较大，因此性能较好；

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Determination of Adsorption Site of H_2O on Si ( 100) Surface

水分子在Si（100）面上吸附位的确定

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Base on the site-binding model, two kinds of clear physical models ( surface site adsorption model and surface site recombination center model) have been presented firstly.

本文首先在表面基模型的基础上，阐述了两种清晰的物理模型（表面基吸附模型和表表面复合中心模型）。

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