共查询到20条相似文献,搜索用时 93 毫秒
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用巨正则蒙特卡罗分子模拟方法研究了单壁纳米碳管中的微孔即单壁纳米碳管基本孔-内管腔和管间孔对单壁纳米碳管储氢性能的影响.与低温下氮气吸附实验结果的比较发现单壁纳米碳管的内管腔是吸附的主要位置.分析单壁纳米碳管内管腔中吸附势的叠加和利用效率,发现管径为2nm左右时单壁纳米碳管内管腔的储氢容量最高.当单壁纳米碳管阵列的管间距增加时,单壁纳米碳管的管间孔也会成为有效的氢吸附位.
关键词:
Monte Carlo方法
单壁纳米碳管
储氢
微孔 相似文献
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采用燃烧法制备了Fe/Mo/MgO催化剂,用化学气相沉积法在1000℃下催化裂解甲烷制得了单壁纳米碳管.实验结果表明,550℃下焙烧的催化剂效果最好,适宜的酸碱性应该是催化剂具有较高活性的原因.用扫描电镜、透射电镜、高分辨透射电镜、热重分析和拉曼光谱等方法对制备的纳米碳管粗产品进行了表征.结果表明,该产物确为高质量单壁纳米碳管,其形态基本都以束状存在,且单壁纳米碳管直径分布较窄(0.85~1.22nm);对反应气氛的考察表明,CH4/N2=50/300为最佳,该气氛下所制得粗产物中单壁碳管的含量接近40%,经稀盐酸室温处理后,碳管含量可达到75%以上. 相似文献
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采用经典分子动力学方法和TLHT势模型,研究了He注入不同管壁缺陷的单壁纳米碳管(SWNCT)的动力学过程,发现对应不同入射能量,He有4种典型的运动模式。管壁缺陷的尺寸对He在SWNCT中的吸附存储行为有很大影响。 Based on the classical molecular processes of He atom into SWCNT with wall dynamics method and TLHT potential model, the injection defects of different radius are studied. The calculated results indicate that there are four typical moving patterns of He atom with different injective energy and the size of wall defects make a great difference to the absorption and storage behavior of He into SWNT. 相似文献
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应用基于第一性原理的密度泛函理论研究了硼原子取代掺杂的(8,0)碳纳米管吸附甲醛气体分子的束缚能、电子结构以及光吸收和反射性质.研究发现,硼原子掺杂的碳纳米管对甲醛气体具有较强的敏感性,其束缚能大大增加,电荷转移更加显著,吸收峰和反射峰增多,峰值减小,且在低能区发生蓝移现象,在能量约为172 eV处均出现一特征峰.对计算结果进行了讨论,期望利用硼掺杂碳管来制作检测甲醛的纳米传感器和光电器件.
关键词:
碳纳米管
甲醛
硼原子取代掺杂
光学性能 相似文献
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采用可以控制真空室温度的改进型直流电弧炉,在氮气和氦气(1∶1)混合气氛下,使用Co-Ni(1∶1wt%)合金催化剂,通过控制温度等工艺条件,在容器内壁生成了大量单壁碳纳米管,尤其在阴极与阳极之间有大量的宏观网状薄膜.通过两步纯化方法:在500℃空气中烘烧30min;再用37%盐酸浸泡72h,用去离子水过滤至中性烘干.经SEM,HRTEM,XRD,Raman观察分析,纯化后其纯度高(>95%)、管径均匀(1.24—1.38nm).实验结果表明:温度强烈影响单壁碳纳米管的产量,不同温度下管子的纯度、产量都有差异,在温度为600℃时,其纯度达到70%,产量为12g/h.
关键词:
单壁碳纳米管
电弧法
温度影响 相似文献
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利用场发射显微镜(FEM)和四极质谱计分别研究了经过热处理的单壁碳纳米管的场发射图像和热处理过程中样品脱附的残气质谱.当热处理温度达到1000℃左右时得到了单壁碳纳米管的场发射像,此像可能是顶端开口的单根(16,0)锯齿形单壁碳纳米管的具有原子可分辨的场发射图像.四极质谱分析结果表明,在此温度范围W针尖晶粒间隙中有O原子和C原子释放出来.它们对单壁碳纳米管顶端的修饰是我们能观察到这些碳纳米管场发射像的可能原因.
关键词:
单壁碳纳米管(SWCNTs)
场发射显微镜(FEM)
四极质谱 相似文献
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Parametric instabilities induced by the coupling excitation between the high frequency quantum Langmuir waves and the low frequency quantum ion-acoustic waves in single-walled carbon nanotubes are studied with a quantum Zakharov model. By linearizing the quantum hydrodynamic equations, we get the dispersion relations for the high frequency quantum Langmuir wave and the low frequency quantum ion-acoustic wave. Using two-time scale method, we obtain the quantum Zaharov model in the cylindrical coordinates. Decay instability and four-wave instability are discussed in detail. It is shown that the carbon nanotube's radius, the equilibrium discrete azimuthal quantum number, the perturbed discrete azimuthal quantum number, and the quantum parameter all play a crucial role in the instabilities. 相似文献
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The influence of chirality on the thermal conductivity of single-walled carbon nanotubes(SWNTs) is discussed in this paper, using a non-equilibrium molecular dynamics(NEMD) method. The tube lengths of the SWNTs studied here are 20, 50, and 100 nm, respectively, and at each length the relationship between chiral angle and thermal conductivity of a SWNT is revealed. We find that if the tube length is relatively short, the influence of chirality on the thermal conductivity of a SWNT is more obvious and that a SWNT with a larger chiral angle has a greater thermal conductivity. Moreover, the thermal conductivity of a zigzag SWNT is smaller than that of an armchair one. As the tube length becomes longer, the thermal conductivity increases while the influence of chirality on the thermal conductivity decreases. 相似文献
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采用巨正则蒙特卡罗方法(GCMC)研究了单壁氮化硼纳米管(SWBNNTs)和单壁碳纳米管(SWCNTs)的物理吸附储氢性能,主要对比研究了纳米管的管径、温度和手性对二者物理吸附储氢量的影响. 研究结果表明:在低温下,SWBNNTs的物理吸附储氢性能优于相应的SWCNTs;但是随着温度的升高,二者的物理吸附储氢性能差别越来越小,在常温下,SWBNNTs不具备有比SWCNTs更强的物理吸附储氢性能,而是和相同条件下的SWCNTs相差不大,只是在高压下的物理吸附储氢量稍稍大于SWCNTs,并给出了合理的理论解释
关键词:
巨正则蒙特卡罗方法(GCMC)
单壁氮化硼纳米管(SWBNNTs)
单壁碳纳米管(SWCNTs)
储氢 相似文献
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锯齿型单壁碳纳米管的广义层错能计算 总被引:1,自引:0,他引:1
基于密度泛函理论的第一性原理方法,计算了两种不同半径的锯齿型单壁碳纳米管以及单层石墨的广义层错能曲线。对小位移处广义层错能曲线进行斜率拟合所得切变模量与其它文献值一致。对三条广义层错能曲线的对比可知,锯齿型碳纳米管与单层石墨的广义层错能曲线相近,锯齿型单壁碳纳米管的曲率效应不明显。 相似文献
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Field emission from single-walled carbon nanotube (SWNT) nonwoven has been
investigated under high vacuum with different vacuum gaps. A low turn-on
electric field of 1.05\,V/$\mu $m is required to reach an emission current
density of 10 $\mu $A/cm$^{2}$. An emission current density of 10
mA/cm$^{2}$ is obtained at an operating electric field of 1.88\,V/$\mu $m. No
current saturation is found even at an emission current of 5\,mA. With the
vacuum gap increasing from 1 to 10 mm, the turn-on field decreases
monotonically from 1.21 to 0.68\,V/$\mu $m, while the field amplification is
augmented. The good field-emission behaviour is ascribed to the combined
effects of the intrinsic field emission of SWNT and the waved topography of
the nonwoven. 相似文献