First-principles study of the effect of functional groups on polyaniline backbone

Chen, Xianping; Jiang, Junke; Liang, Qiuhua; Yang, Ning; Ye, H. Y.; Cai, Miao; Shen, Li; Yang, Daoguo; Ren, Tian‐Ling

doi:10.1038/srep16907

Cited by 67 publications

(37 citation statements)

References 30 publications

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“…The inset in Figure 6D shows [49] The PANI-Mn exhibits a larger N(E) value than PANI and PANI-H, presenting higher electrical conductivity theoretically. So, the DOS calculation analysis result is consistent with ESP calculation analysis result.…”

Section: Wwwadvelectronicmatdementioning

confidence: 99%

“…The uniform distribution of nanofibers provides an effective charge transfer route, resulting in a significant increase of specific capacitance of PANI-Mn. [36,49] According to the Mott's variable-range hopping mechanism, the relationship between N(E) and conductivity(σ) can be represented by the following equation: Only outer surface of the electrode material becomes effective to form capacitance.…”

Section: Wwwadvelectronicmatdementioning

confidence: 99%

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Electrochemical Performance of Manganese Coordinated Polyaniline

Chen

Xie

2019

Adv Elect Materials

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Manganese (II) coordinated polyaniline (PANI‐Mn) is designed as an energy‐storage electrode to improve electrochemical cycling stability of conductive polymer‐based supercapacitors. A PANI‐Mn electrode is synthesized through electro‐polymerization and hydrothermal coordination processes. A tetrahedron coordination structure is formed between manganese (II) dichloride and neighboring imino nitrogen to enforce the bonding strength of conjoint aniline units, restraining excessive volume expansion of the PANI molecule chain. Specific capacitance is enhanced from 350 F g−1 of PANI to 810 F g−1 of PANI‐Mn at 1 A g−1. Cycling capacitance retention is improved from 61% of PANI to 88% of PANI‐Mn at 5 A g−1 for 1000 cycles. PANI‐Mn shows larger response current than PANI at the same potential. First principle calculations prove that PANIs‐Mn exhibits higher density of state at Fermi level than PANI. The conjugated electron delocalization is strengthened in transitional metal‐coordinated conductive polymer, causing the improved conductivity of PANI‐Mn. Furthermore, an all‐solid‐state symmetric supercapacitor based on a PANI‐Mn electrode exhibits an energy density of 51.38 Wh kg−1 at a power density of 850 W kg−1 and a considerable cycling life of 82% after 1000 cycles at 5 A g−1. PANI‐Mn coordination polymer exhibits enhanced electrochemical stability, thus showing promise for energy storage application.

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Section: Wwwadvelectronicmatdementioning

confidence: 99%

Section: Wwwadvelectronicmatdementioning

confidence: 99%

Electrochemical Performance of Manganese Coordinated Polyaniline

Chen

Xie

2019

Adv Elect Materials

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“…MD simulations further revealed that these linear and long side-chains tend to increase the structural order of the conjugated polymers, which results in an increased thermal -O H 50 segments 75 segments 100 segments conductivity. Chen et al [41,42] also reported that the thermal conductivity of polyaniline can be enhanced by introducing functional groups due to the improved chain alignment. Side-chains can change the thermal conductivity in both ways which calls for more theoretical works to further understand the effect of side-chains on the thermal conductivity of polymers.…”

Section: Fig 12 Effects Of Number Density and Length Of Side-chains mentioning

confidence: 99%

Thermal conductivity of polymers and polymer nanocomposites

Huang

Qian

Yang

2018

Materials Science and Engineering: R: Reports

673

391

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Polymers are widely used in industry and in our daily life because of their diverse functionality, light weight, low cost and excellent chemical stability. However, on some applications such as heat exchangers and electronic packaging, the low thermal conductivity of polymers is one of the major technological barriers. Enhancing the thermal conductivity of polymers is important for these applications and has become a very active research topic over the past two decades. In this review article, we aim to: 1). systematically summarize the molecular level understanding on the thermal transport mechanisms in polymers in terms of polymer morphology, chain structure and inter-chain coupling; 2). highlight the rationales in the recent efforts in enhancing the thermal conductivity of nanostructured polymers and polymer nanocomposites. Finally, we outline the main advances, challenges and outlooks for highly thermal-conductive polymer and polymer nanocomposites. the inter-chain coupling. Fig. 1 Schematic diagrams of a polymer: (a) the morphology of a polymer consisting of crystalline and amorphous domains; (b) structure of a polymer chain.In addition to engineering the morphology of polymer chains, another common method to enhance the thermal conductivity of polymers is to blend polymers with highly thermal conductive fillers. The progress of nanotechnology over the last two decades not only provides more diverse high thermal conductivity fillers of different material types and topological shapes but also advances the understanding at the nanoscale. Fig. 2 shows a sketch of a polymer nanocomposite to illustrate the thermal transport mechanisms. In general, there are two types of polymer nanocomposites depending on whether nano-fillers form a network or not. When the filler concentration is low, no inter-filler networks could be formed, as shown in Fig. 2(a). The thermal conductivity is essentially determined by the filler-matrix coupling, i.e, interfacial thermal resistance, and the concentration and the geometric shapes of fillers. When the filler concentration is large enough, high conductivity fillers might form thermally conductive networks, as shown in Fig. 2(b). Although nanocomposites with filler network could possess a higher thermal conductivity than that without a network, their thermal conductivity could still be low due to the large inter-filler thermal contact resistance. Recently, three-dimensional fillers, such as carbon and graphene foams, have drawn a lot of attention. The fundamental thermal transport mechanisms and recent synthesis efforts in both types of nanocomposites are reviewed.This review article is organized as follows. In Section 2, we introduce the experimental progress on the enhancement of thermal conductivity by aligning polymer chains, and then review the methods to further tune the thermal conductivity by engineering chain structure and inter-chain coupling, as illustrated in Fig. 3(a). In Section 3, we discuss the thermal conductivity of polymer nanocomposites both with and without inter...

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“…All these parameters are summarized in Table 1, and are in accordance with the literature [53][54][55]. All these structural parameters are important to understand the changes in the polymer chain due to the oxidation process, which will next be analysed in the light of the EIS data.…”

Section: Structural Characteristics and Theoretical Model Descriptionmentioning

confidence: 76%

Properties improvement of poly(o-methoxyaniline) based supercapacitors: experimental and theoretical behaviour study of self-doping effect

Gonçalves

Christinelli

Trench

et al. 2017

Electrochimica Acta

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ABSTRACT:Conducting polymers (CP) are very versatile materials with important properties due to their unique structure, including redox behaviour upon electrochemical polarization. Supercapacitors are among the devices in which CP show a promising performance due to their large specific capacitance. However, the major drawback of these materials is their low durability, which is an inbuilt process caused by ion intercalation, a side effect of the redox process. A viable strategy to increase CP stability is, therefore, the inhibition of the ion intercalation/de-intercalation process. Several strategies have been proposed to minimize this effect, among them self-doping. Self-doping makes the redox process mass-transport independent, decreasing the response time and increasing durability. With this purpose, this work have described the synthesis of layer-by-layer films (LBL) of poly(omethoxyaniline)/poly(3-thiopheneacetic acid) (POMA/PTAA) and contributes to understand how the redox process leads to premature aging, and how self-doping minimizes this problem. The main techniques of characterisation used were electrochemical impedance spectroscopy (EIS) experiments and density functional theory (DFT) calculations. EIS provides important information about the electrochemical behaviour, while DFT calculations allowed to characterize, at the molecular level, the changes in the material structure. The association of both techniques helped to understand how self-doping improves the POMA properties. DFT calculations showed that in the layer-by-layer (LBL) films, the twisting of the polymer chain due to the oxidation is 12% less while the chain shortening is 5% compared with films prepared POMA by casting. The EIS data showed the effect of these molecular changes in the structure; the swelling of the LBL films is 50% less than cast ones. These observations are important because the PTAA layer acts beyond a chargecompensator, working as a backbone structure that mechanically stabilize the POMA layer, leading to an increase in the durability, and improving the electrochemical properties.

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First-principles study of the effect of functional groups on polyaniline backbone

Cited by 67 publications

References 30 publications

Electrochemical Performance of Manganese Coordinated Polyaniline

Electrochemical Performance of Manganese Coordinated Polyaniline

Thermal conductivity of polymers and polymer nanocomposites

Properties improvement of poly(o-methoxyaniline) based supercapacitors: experimental and theoretical behaviour study of self-doping effect

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