能垒

探讨了FOX-7分解生成的NO2对FOX-7分解的影响，计算结果表明，有NO2存在时，分解能垒会降低，FOX-7的分解会加速。

The effects of NO_2 on the FOX-7 decomposition were investigated . Results show that the decomposition energy barrier becomes lower when NO_2 reacts with FOX-7 .

研究发现，随着参与反应的水分子数n的增加，反应活化能垒降低。

The results show that the activation energy barrier drops drastically as the increase of number of water molecules involved in the reaction .

Be2C6~（2-）的排斥库仑能垒和稳定性

The Repulsive Coulomb Barrier and Stability of Be_2C_6 ~ ( 2 - ) Dianions

发现Ni纳米线能够帮助石墨烯克服能垒，并提供驱动力激发石墨烯在其表面快速的自卷曲。

It is found that the Ni nanowire can help the graphene overcome the energy barrier and provide driving force to drive the graphene self-scroll rapidly on the surface of the nanowire .

另一条关于N（4）&C（5）键断裂直接开环的途径由于能垒较高，因此发生的几率较小。

The other one of N ( 4 ) - C ( 5 ) bond-breaking ring rupture has the highest activation barrier of all the three channels and therefore it occurs less often than the former two .

对其可能的4个反应通道进行了研究，4个反应通道的活化能垒的顺序是XR

The activation barriers of the four channels take a quantitative sequence of XR

计算发现吸附在Ti上的第一个和第二个氢分子被Ti催化，经过一个较低的能垒解离成四个氢原子。

On the base of calculation , it is shown that the first and second hydrogen molecule is catalyzed by Ti and disintegrated into four hydrogen atoms with low dissociation energy barrier .

计算结果显示，Cu的加入导致H2在NiCu（111）的脱附能垒低于H2在Ni（111）上的脱附能垒，CO的吸附热变化不大。

Simulation results indicate that the desorption barrier of H_2 decrease on NiCu ( 111 ) compared with Ni ( 111 ), while CO adsorption energy changed very little .

4）活化自由能垒表明，Rh（I）-Cr双金属催化剂的活性比单金属铑催化剂的活性要高。

The calculated free energy barriers imply that the catalytic activity of the Rh ( I ) - Cr bimetallic complex is higher than that of the monometallic Rh catalysts .

最有利的反应通道是铬卡宾亚甲基反应通道，需要克服能垒9.63Kcalmol-1。

The most favored reaction channel is chromium carbene with a barrier height only 9.63 kcal mol-1 .

由于对二甲苯的扩散能垒远小于间二甲苯和邻二甲苯，因此MEL分子筛也表现出对于对二甲苯的较好选择性。

Because the energy barrier of p-xylene was much lower than that of m-xylene and o-xylene in MEL , MEL zeolite showed efficient shape-selectivity for p-xylene .

研究表明，该修正体系的负电荷几乎不能从Bp~-片段转移到Np片段上，原因是体系的电子转移耦合太小，电子很难通过隧穿或者热运动的方式越过能垒。

Its weak coupling and energy barrier ensure that the excess electron of this system is hard to be transferred from one end of the molecule to the other by tunneling or thermal fluctuations .

高温的AIMD模拟提供足够的热能，有助于表面原子克服局域能垒，从而表现出高的扩散迁移性。

In MD simulations at high temperature , sufficient thermal energy contributes to a high mobility of surface atoms to overcome local barriers .

UPS测试结果表明（COOCs）2的存在能够有效降低电子注入能垒，从而增强电子的注入。

UPS measurement indicates that the electron injection barrier can be effectively reduced by ( COOCs ) 2 , leading to enhanced electron injection .

Mg（NH2）2与LiH的界面反应存在严重的动力学能垒，钾可以有效地活化Mg（NH2）2同时促进LiH参与反应，从而显著降低了该界面反应的能垒。

Potassium can efficiently activate Mg ( NH2 ) 2 and promote LiH to participate in the dehydrogenation leading to significant reduction of kinetic barriers in the interface reaction .

MEL分子筛孔径略小于MFI分子筛，各种芳烃分子的扩散能垒比在MFI分子筛孔道中的高；

The calculated diffusion energy barriers for the molecules in MEL zeolite were uniformly higher than that in the channel of MFI zeolite due to the smaller pore dimension of MEL .

此外，与Fe/W（110）相比，Co金属上的CHx，ads加氢以及CH2，ads插入的活化能垒较低，从而解释了Co催化剂上甲烷选择性较高和倾向于生成重质烃类产物的特性。

Compared with Fe / W ( 110 ), the activation barriers for CHx , ads hydrogenations and CH2 , ads insertion are lower on Co ( 0001 ), which results in higher selectivity of methane and more yield of heavy hydrocarbons .

芳烃分子在其弯孔中的扩散能垒较直孔中的高，因此，倾向于在MFI分子筛的直孔中扩散。

The diffusion energy barriers for all the aromatic molecules in the sinusoidal channel of MFI zeolite were higher than that in the straight channel , thus the molecules prefered to diffuse through the straight channel .

随后，又利用HMR的实验结果求算出该化合物的转环速率及其能垒，为该化合物合成线路的设计合理性和进一步研究提供依据。

Then the data of the experiments were used to caculate the rate constant of exchang at coalescence and the energy barrier for the compoud as well .

随后，我们用五种不同的自洽反应场（SCRF）方法计算了这四种酯在水溶液中的碱性水解反应能垒和自由能能垒，并将计算结果与现有的实验数据进行比较。

Five self-consistent reaction field ( SCRF ) methods were used to calculate the activation free energies and the calculated results were compared with available experimental data .

mol-1.随着反应的进行，3种氢键复合物转化为相应endo-4、exo-4、endo-5、exo-5四种不同产物的过渡态，4种反应途径的能垒分别为55.86,60.96,58.16和58.83kJ。

These three H-bond complexes lead to four transition states endo-4 , exo-4 , endo-5 and exo-5 as the reactions proceed and the energy barriers of four reactions are 55.86,60.96, 58.16 and 58.83 kJ / mol respectively .

考虑到最低的能垒高度和低于反应物的重要的过渡态，反应最主要的通道是从IM2开始涉及氢迁移和C-O键断裂协同步骤生成C2H4+HNCO的通道。

With the lowest barrier heights and the significant transition states lower than the reactant , the dominant channel is a concerted step of involving H shift and C-O bond scission from the adduct C2H5OCN ( IM2 ) to give out the product C2H4 + HNCO .

其他的产物通道因为有高的能垒和不稳定的产物可以忽略。

Other products are negligible with high barriers or less stable product .

土壤水分运移的能垒分析

An Analysis of Energy Barrier of Soil Water Movement

结果表明，单重态势能面的能垒要比三重态势能面低。

The results indicate that single PES is much lower than that of the triple PES .

有些种类的蜘蛛所垒的窝，除了有些思想的动物以外，是很少有什么动物能垒成的。

Some spiders build houses which could scarcely have been made except by some thinking creature .

采用热力学方法研究发现，煤中氯释放的能垒（或近似认为是活化能）与煤的挥发分含量有定量关系。

It is considered that the relativity of activity energy and volatile matter of coal is quantificational .

从化学反应动力学角度而言，该反应过程也需要克服较高的活化能垒。

Kinetically , the oxidation process is also unfavorable and needs to overcome a significant activation barrier .

其中乙烯质子化反应能垒最高，为速控步骤。

In which the ethylene protonation shows the highest energy barrier and is confirmed as the rate-limiting step .

该顺序与烯烃中间体从上述活性中心上脱附的内禀反应能垒大小有一致关系。

The sequence is in accordance with the intrinsic reaction energy barrier of i-butene desorption from these active centers .