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Chapter 3: we make a further study for H-Pd (311) system by 5-MP again and investigate the characteristic of adsorption and dissociation for oxygen molecules on Cu surfaces by extended LEPS method.

本论文的主要成果: 1。应用5-MP 系统地研究了O 原子在Mo 低指数表面及(211)高指数表面的吸附和振动。

The adsorption of H atom on W low index surfaces was investigated with the 5-parameter Morse potential (5-MP) and the extended LEPS (constructed by 5-MP). All critical characteristics of this system were obtained.

应用原子和表面簇合物相互作用的5参数Morse 势及由5参数Morse势组装推广的LEPS方法对H-W低指数表面吸附体系进行了研究,并获得了全部临界点特性。

The weak base anion exchange resin with covalent bond side chains which contain donator atom N offering unshared electron pairs, is able to form a coordinative covalent bond to heavy metal in which unsaturated vacant orbits exist in its electron shells.

在天然淡水水体的环境下,重金属被树脂吸附源于树脂胺基官能团上的N原子有孤对电子,水中所含重金属的价电子层有空轨道。

This paper repots a study of the adsorption behavior of silver on charcoal, reports a method for the decomposition of charcoal with sulfuric acid and nitric acid, and establishes a method for the preconcentration and determination of the sub μg/L level of silver in natural water.

本文研究了银在活性炭上的吸附行为,提出了以硫酸、硝酸反复交替炭化,消化彻底分解破坏活性炭的处理技术。建立了活性炭富集火焰原子吸收测定天然水中亚μg/L水平银的分析方法。

For all the transition metals, the binding energy first increased and then decreased as the number of d electrons increased, and the strong attractive interactions of these atoms with sheet was due to the interaction of valence electrons in the 3d shell with 2p electrons of carbon.

过渡族元素随着外层d电子数的增加,其结合能先增加再降低,过渡族元素的3d电子与碳原子的2p电子的相互作用导致了与碳管的稳定吸附。

Quantitative analysis of the EXAFS spectra showed that the microscopic structure of Znon anatase TiO2 is four coordinate complex, and there are at least two types of bonding based on the average Ti-Zn distances in the second sphere. Two different geometry configurations of single-corner and double-corner for adsorption on the (101) surface cluster were calculated using DFT method.

EXAFS结果表明,Zn在吸附时由自由水合状态下的Zn-O六配位八面体结构向四配位四面体结构转化,中心Zn原子的第二配位层存在两种不同的Zn-Ti距离(R1=0.371和R2=0.332nm)。

The adsorption energies increase in the order of F>Cl>Br>I, and for each halogen atom adsorbed at different sites, the order of adsorption energies is SB>H>LB>T.

不同的卤素原子,都是在短桥位的吸附能最大,其次是空穴位、长桥位和顶位。

As a result, the number of electrons on CO 2π~* incr...

CO 5σ中C原子的杂化形式也由sp杂化转化为sp~2杂化。K的共吸附使CO各轨道的电离势有所上升。

And the adsorption of iodine atom abides to the Langmuir isothermal formula with the low coverage condition.

在所有的计算体系中,碘原子在银(100)面的四配位空穴处的吸附能最大。

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