共查询到19条相似文献,搜索用时 79 毫秒
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溴和碘掺杂高取向反式聚乙炔导电性能各向异性研究 总被引:3,自引:0,他引:3
根据固体能带理论,用EHMO/CO方法,计算了高取向反式聚乙炔及溴和碘掺杂态的二维能带结构,讨论了其导电性能的各向异性.研究表明,平行和垂直于分子链方向的电导率之比(σ///σ⊥上)取决于这两个方向上能隙和带宽的大小掺杂后σ///σ⊥下降是由于掺杂剂使链间栖合作用增强所致.理论计算与实验结果一致. 相似文献
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聚乙炔(PA)的电导率X(Ω~(-1).cm~(-1))经掺杂可以在十二个数量级内变化。PA导电机理与一般的无机导体或半导体不同,PA通过荷电孤子与中性孤子之间的电子跃迁导电,而掺杂剂参与可增大这种跃迁的几率。掺杂剂与PA之间存在着相互作用,并由此而引起PA多种性质的变化。深入研究PA链间通过掺杂原子(或分子)进行的相互作用以及电荷传递过程,对于进一步揭示PA的垂直电导率产生的本质有着十分重要的意义。 相似文献
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聚乙炔掺杂导电的双向机制 总被引:3,自引:0,他引:3
提出了一种掺杂聚乙炔的双向导电机理。垂直聚乙炔分子链方向的电荷输运是通过掺杂原子(或分子)在链间振动实现的;平行分子链方向的电荷输运是通过电荷密度波的传播实现的。掺杂聚乙炔的电导率随掺杂剂与聚乙炔链之间电荷转移量的增大而增大。 相似文献
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n—型聚乙炔复合膜电极性能的研究 总被引:1,自引:0,他引:1
自MacDiarmid等将聚乙炔(PA)做为二次电池的电极材料以来,其电化学特性和行为引起了人们的极大兴趣.随后的研究表明,p-型PA[(CH)~(y )Ay~-]_x在电解液中不稳定,用ClO_4~-掺杂的PA充放循环时有降解发生.n-型PA[My~ (CH)~(y-)]_x(y≤0.10)在THF/LiClO_4电解质中较稳定,电化学还原完全可逆,目前已实现1100次充放循环.因此,它既可做电池的正极材料(碱金属为负极),又可做负极材料(TiS_2为正极).我们发现 相似文献
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酞菁,酞菁铁及酞菁镍电子性质的理论研究 总被引:1,自引:0,他引:1
以双片层分子为晶体单胞模型,用量子化学具有晶体轨道的EHMO方法研究了酞菁、酞菁铁及酞菁镍的导电性能,讨论了碘掺杂对它的影响。计算结果表明:由于碘掺杂后,系体构型发生了较大的变化,层间作用加强,从而前述几种晶体的能隙均显著降低,电导率大幅度提高。 相似文献
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本文采用EHMO/CO半经验计算方法,以准一维体系对梯形高聚物聚吩噻嗪(简称PTL)本征态及掺杂态电子能带进行了计算,讨论了PTL的导电机理,提出了当掺杂剂为质子酸时的荷电孤子或极化子导电模型及p-型掺杂时的极化子导电模型。 相似文献
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Yang Hua Dr. Wei Bai Shengnan Dai Rongjie He Dr. Pengfei Nan Liang Sun Prof. Jiong Yang Prof. Bo Sun Prof. Binghui Ge Prof. Chong Xiao Prof. Yi Xie 《Angewandte Chemie (International ed. in English)》2023,62(27):e202303081
Currently, the efforts to find materials with high κ anisotropy ratios mainly focus on layered materials, however, the limited quantity and lower workability comparing to non-layered ones boost the exploration of non-layered materials with high κ anisotropy ratios. Here, taking PbSnS3, a typical non-layered orthorhombic compound, as an example, we propose that maldistribution of chemical bond strength can lead to large anisotropy of κ in non-layered materials. Our result reveals that the maldistribution of Pb−S bonds lead to obvious collective vibrations of dioctahedron chain units, resulting in an anisotropy ratio up to 7.1 at 200 K and 5.5 at 300 K, respectively, which is one of the highest ever reported in non-layered materials and even surpasses many classical layered materials such as Bi2Te3 and SnSe. Our findings can not only broaden the horizon for exploring high anisotropic κ materials but also provide new opportunities for the application of thermal management. 相似文献
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LaNiO3的导电性及其CO甲烷化催化活性 总被引:4,自引:0,他引:4
用混合硝酸盐分解法得到的La_2O_3-NiO体系在800℃下焙烧制得氧化物LaNiO_3,经XRD鉴定为单一钙钛矿型晶相,测定表明其电阻率低于相应的氧化镧、氧化镍混合物;高于金属镍,具有半金属性,对CO甲烷化的催化活性顺序为金属Ni>LaNiO_3>NiO,与导电性大小顺序相一致,而导电性与含镍材料中镍的d电子公有化程度相关。 相似文献
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目前所研究的导电聚合物大都是一维或准一维链,显示出一系列独特的电、磁及光学特性,理论化学工作者们认为,对聚合物能带结构的透澈了解是认识其导电性及其它各种性能所必需的,本文将对新合成的导电高分子材料——聚对二噻萘(简称PDTN)进行电子能带计算,在计算中将PDTN视为准一维体系,所用方法为EHMO/CO半经验计算方法,为便于比较,还用相同方法计算了聚苯硫醚(简称PPS)的电子能带。 相似文献
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Xin Dong Bingshun Shen Hongbin Zhang Guodong Lin Youzhu YuanDepartment of Chemistry State Key Laboratory of Physical Chemistry for Solid Surfaces Xiamen University Xiamen China 《天然气化学杂志》2003,12(1):49-55
Highly active CNT-promoted co-precipitated Cu-ZnO-Al2O3 catalysts, symbolized as CuiZnj;Alfc-a;%CNTs, were prepared, and their catalytic activity for once-through methanol synthesis from syngas was investigated. The results illustrated that, under the reaction conditions (at 493 K, 5.0 MPa, the volume ratio of H2/CO/CO2/N2= 62/30/5/3, GHSV= 4000 h-1), the observed single-pass CO-conversion and methanol-STY over a Cu6Zn3Al1-12.5%CNTs catalyst reached 64% and 1210 mg/(h-g), which was about 68% and 66% higher than those (38% and 730 mg/(h-g)) over the corresponding CNT-free catalyst, Cu6Zn3Al1, respectively. The characteristic studies of the catalysts revealed that appropriate incorporation of a minor amount of the CNTs into the CuiZnjAlk brought about little change in the apparent activation energy of the methanol synthesis reaction, however, led to a considerable increase in the catalyst's active Cu surface area and pronouncedly enhanced the stationary-state concentration of active hydrogen-adspecies on 相似文献
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Amorphous Ni-Ru-B/ZrO_2 catalyst was prepared by the means of chemical reduction,and selective CO methanation as a strategy for CO removal in fuel processing applications was investigated over the amorphous Ni-Ru-B/ZrO_2 catalyst.The result showed that,at the temperature of 210-230℃,the catalyst was shown to be capable of reducing CO in a hydrogen-rich reformate to less than 10 ppm,while keeping the CO_2 conversion below 1.55%and the hydrogen consumption below 6.50%. 相似文献
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通过在最优Rh含量基础上对金属配比的再优化,成功地改进了Rh-Mn-Li/SiO2催化剂的CO加氢性能;并采用微量吸附量热和红外等表征手段,考察了助剂Mn和Li促进作用的本质.结果表明:助剂Mn和Li的添加,使孪式和线式吸附CO的碳氧键强度增加,并同时削弱了桥式吸附CO的碳氧键或者使其转化为更易于解离的倾斜式CO吸附物种,从而同时增加了Rh基催化剂的CO解离和插入能力,提高了其活性和C2含氧化合物选择性.另一方面,Mn和Li的添加显著地降低了Rh基催化剂表面H的数量和稳定性.催化剂加氢能力显著降低极大地抑制了CH4的生成,从而有利于C2含氧化合物选择性的进一步提高. 相似文献