Pub Date : 2024-08-06DOI: 10.1007/s11581-024-05746-4
H. V. Kavya, S. Sachhidananda, M. A. Sangamesha, N. D. Rekha, B. K. Kendagannaswamy, N. A. Chamaraja, L. Mallesha
Herein, we report the synthesis of calcium-doped cobalt oxide (Ca-CoO) nanocomposites using the simple and effective solution combustion method, and casting of polyvinyl pyrrolidone and polyvinyl alcohol (PVP-PVA) was done by solution intercalation method. Here, 0.5. 1.0, 2.0, and 4.0 wt% of nanofillers were introduced to polymer host. Polymer nanocomposites (PNCs) were subjected to various characterizations, where Fourier transform infrared spectroscopy (FTIR) reveals the positive interaction between the added nanofillers and polymer blends; meanwhile, scanning electron spectroscopy (SEM) analysis reveals the morphological behavior and particle size of 100–140 nm which was confirmed using DLS study. The PNCs reveal the steep UV absorption behavior using the optical absorbance study, while optical and electrical parameters were evaluated as they support the scope of engineering, the band gap, and dopant-dependent optical properties. The band gap energies were decreased from 5.0 to 3.60 eV as the weight % of nanofiller was increased. Dielectric properties along with AC conductivity were increased as the weight percentage of nanofiller increases. Additionally, PNCs were tested for the production of citric acid using Aspergillus niger, which shows that an increase in the wt% of PNCs increases citric acid production and 4% PNCs yields 17.0 g/L.
{"title":"Optical, electrical, and biological properties of PVP-PVA/Ca-doped CoO nanocomposites for opto-electronic and biological applications","authors":"H. V. Kavya, S. Sachhidananda, M. A. Sangamesha, N. D. Rekha, B. K. Kendagannaswamy, N. A. Chamaraja, L. Mallesha","doi":"10.1007/s11581-024-05746-4","DOIUrl":"https://doi.org/10.1007/s11581-024-05746-4","url":null,"abstract":"<p>Herein, we report the synthesis of calcium-doped cobalt oxide (Ca-CoO) nanocomposites using the simple and effective solution combustion method, and casting of polyvinyl pyrrolidone and polyvinyl alcohol (PVP-PVA) was done by solution intercalation method. Here, 0.5. 1.0, 2.0, and 4.0 wt% of nanofillers were introduced to polymer host. Polymer nanocomposites (PNCs) were subjected to various characterizations, where Fourier transform infrared spectroscopy (FTIR) reveals the positive interaction between the added nanofillers and polymer blends; meanwhile, scanning electron spectroscopy (SEM) analysis reveals the morphological behavior and particle size of 100–140 nm which was confirmed using DLS study. The PNCs reveal the steep UV absorption behavior using the optical absorbance study, while optical and electrical parameters were evaluated as they support the scope of engineering, the band gap, and dopant-dependent optical properties. The band gap energies were decreased from 5.0 to 3.60 eV as the weight % of nanofiller was increased. Dielectric properties along with AC conductivity were increased as the weight percentage of nanofiller increases. Additionally, PNCs were tested for the production of citric acid using <i>Aspergillus niger</i>, which shows that an increase in the wt% of PNCs increases citric acid production and 4% PNCs yields 17.0 g/L.</p>","PeriodicalId":599,"journal":{"name":"Ionics","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2024-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141940084","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The cathode material of Na2/3Ni1/3Mn2/3O2 composition (NNMO) was obtained by the carbonate coprecipitation followed by solid-phase reaction and characterized by XRD analysis, ICP-MS, and electron and impedance spectroscopy. NNMO crystallizes in a P2-type layered hexagonal structure (sp. gr. P63/mmc), consists of spherical agglomerates of ~ 1–3 microns in size, and forms from the plate-like primary grains. The NNMO ionic conductivity value at room temperature was 1.8*10−4 and 1.3*10−4 S cm−1 when measured perpendicularly and parallel to the compression axis, respectively. The estimated in dc mode values of electronic conductivity were by 2–3 orders of magnitude less than ionic conductivity. The obtained materials were tested as cathodes in sodium-ion battery cells versus sodium metal. The discharge capacity of NNMO was 160 mAh g−1 and 86 mAh g−1 in the potential range of 1.5–4.0 V and 2.3–4.0 V, respectively (20 mA g−1). NNMO was shown to be stable under cycling in the potential range of 2.3–4.0 V.
通过碳酸盐共沉淀法和固相反应法获得了由 Na2/3Ni1/3Mn2/3O2 组成的阴极材料(NNMO),并通过 XRD 分析、ICP-MS、电子和阻抗光谱对其进行了表征。NNMO 结晶为 P2- 型层状六方结构(sp. gr. P63/mmc),由大小约为 1-3 微米的球形团块组成,由板状原生晶粒形成。在室温下,垂直于压缩轴和平行于压缩轴测量的 NNMO 离子电导率值分别为 1.8*10-4 和 1.3*10-4 S cm-1。直流模式下的电子电导率估计值比离子电导率低 2-3 个数量级。所获得的材料作为钠离子电池的阴极与金属钠进行了对比测试。在 1.5-4.0 V 和 2.3-4.0 V 的电位范围内(20 mA g-1),NNMO 的放电容量分别为 160 mAh g-1 和 86 mAh g-1。在 2.3-4.0 V 的电位范围内,NNMO 在循环放电过程中表现稳定。
{"title":"Layered P2-type Na2/3Ni1/3Mn2/3O2: conductivity and electrochemical characteristics","authors":"Svetlana Novikova, Dmitry Kabanov, Evgeniya Kovtushenko, Tatiana Kulova, Andrey Yaroslavtsev","doi":"10.1007/s11581-024-05748-2","DOIUrl":"https://doi.org/10.1007/s11581-024-05748-2","url":null,"abstract":"<p>The cathode material of Na<sub>2/3</sub>Ni<sub>1/3</sub>Mn<sub>2/3</sub>O<sub>2</sub> composition (NNMO) was obtained by the carbonate coprecipitation followed by solid-phase reaction and characterized by XRD analysis, ICP-MS, and electron and impedance spectroscopy. NNMO crystallizes in a P2-type layered hexagonal structure (sp. gr. P63/mmc), consists of spherical agglomerates of ~ 1–3 microns in size, and forms from the plate-like primary grains. The NNMO ionic conductivity value at room temperature was 1.8*10<sup>−4</sup> and 1.3*10<sup>−4</sup> S cm<sup>−1</sup> when measured perpendicularly and parallel to the compression axis, respectively. The estimated in dc mode values of electronic conductivity were by 2–3 orders of magnitude less than ionic conductivity. The obtained materials were tested as cathodes in sodium-ion battery cells versus sodium metal. The discharge capacity of NNMO was 160 mAh g<sup>−1</sup> and 86 mAh g<sup>−1</sup> in the potential range of 1.5–4.0 V and 2.3–4.0 V, respectively (20 mA g<sup>−1</sup>). NNMO was shown to be stable under cycling in the potential range of 2.3–4.0 V.</p>","PeriodicalId":599,"journal":{"name":"Ionics","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2024-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141940089","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-08-06DOI: 10.1007/s11581-024-05722-y
Chenyu Wang, Fei Liu, Jiale Guo
There are two cooling tube arrangements were designed, and it was found that the double-tube sandwich structure had better cooling effect than the single-tube structure. In order to analyze the effects of three parameters on the cooling efficiency of a liquid-cooled battery thermal management system, 16 models were designed using L16 (43) orthogonal test, and the major and minor factors in the models were analyzed. The results show that among the three parameters, the coolant mass flow rate has the most significant impact on the maximum temperature of the battery module, followed by the inlet coolant temperature, and the coolant thermal conductivity has the least effect. In terms of temperature uniformity, the effects of all three factors on module temperature differences are very remarkable, with coolant mass flow rate and inlet temperature having particularly significant effects. The double-tube structure achieved a maximum temperature reduction of 6.7 °C and improved temperature uniformity with a maximum temperature difference reduction of 2.4 °C. Based on a comprehensive balancing method, parameter optimization was performed to determine the optimal combination of factors, further enhancing the cooling performance of the battery module.
{"title":"Optimization design of liquid-cooled battery thermal management system based on wavy tube","authors":"Chenyu Wang, Fei Liu, Jiale Guo","doi":"10.1007/s11581-024-05722-y","DOIUrl":"https://doi.org/10.1007/s11581-024-05722-y","url":null,"abstract":"<p>There are two cooling tube arrangements were designed, and it was found that the double-tube sandwich structure had better cooling effect than the single-tube structure. In order to analyze the effects of three parameters on the cooling efficiency of a liquid-cooled battery thermal management system, 16 models were designed using L<sub>16</sub> (4<sup>3</sup>) orthogonal test, and the major and minor factors in the models were analyzed. The results show that among the three parameters, the coolant mass flow rate has the most significant impact on the maximum temperature of the battery module, followed by the inlet coolant temperature, and the coolant thermal conductivity has the least effect. In terms of temperature uniformity, the effects of all three factors on module temperature differences are very remarkable, with coolant mass flow rate and inlet temperature having particularly significant effects. The double-tube structure achieved a maximum temperature reduction of 6.7 °C and improved temperature uniformity with a maximum temperature difference reduction of 2.4 °C. Based on a comprehensive balancing method, parameter optimization was performed to determine the optimal combination of factors, further enhancing the cooling performance of the battery module.</p>","PeriodicalId":599,"journal":{"name":"Ionics","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2024-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141940082","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
With the continuous development of new energy application technology, there is an increasingly urgent need for the safety and affordability of new energy storage products. In recent years, aqueous zinc-ion batteries based on mild aqueous electrolytes have garnered widespread attention as a potential replacement for traditional lithium-ion batteries. However, the limited capacity and low operating voltage of aqueous zinc-ion batteries restrict their widespread application. For this reason, sulfuric acid was added to the electrolyte, which effectively promotes the two-electron conversion of MnO2/Mn2+ during the discharge process. This enhancement results in the high voltage segment of the batteries’ discharge phase offering a higher reversible specific capacity. The results showed that the batteries with 0.1 M H2SO4 added to the electrolyte had a reversible discharge-specific capacity of up to 536.07 mAh·g−1 at a current density of 100 mA·g−1. The activated batteries exhibited a reversible specific capacity of 85.11 mAh·g−1 even at a high current density of 1 A·g−1. Furthermore, the capacity retention rate after 1000 cycles was 88.3%. Moreover, the activation rate of the batteries was faster with the addition of H2SO4, and the average operating potential increased compared to the batteries without H2SO4 in the electrolyte. This provides an effective solution for the practical application of aqueous zinc-ion batteries in power grids.
{"title":"pH modulation for high capacity and long cycle life of aqueous zinc-ion batteries with β-MnO2/3D graphene-carbon nanotube hybrids as cathode","authors":"Duolong Jin, Xiaoping Dong, Jiankai Liu, Qianran Pang, Shenghai Xin, Liying Yang, Cuibiao Wang","doi":"10.1007/s11581-024-05747-3","DOIUrl":"https://doi.org/10.1007/s11581-024-05747-3","url":null,"abstract":"<p>With the continuous development of new energy application technology, there is an increasingly urgent need for the safety and affordability of new energy storage products. In recent years, aqueous zinc-ion batteries based on mild aqueous electrolytes have garnered widespread attention as a potential replacement for traditional lithium-ion batteries. However, the limited capacity and low operating voltage of aqueous zinc-ion batteries restrict their widespread application. For this reason, sulfuric acid was added to the electrolyte, which effectively promotes the two-electron conversion of MnO<sub>2</sub>/Mn<sup>2+</sup> during the discharge process. This enhancement results in the high voltage segment of the batteries’ discharge phase offering a higher reversible specific capacity. The results showed that the batteries with 0.1 M H<sub>2</sub>SO<sub>4</sub> added to the electrolyte had a reversible discharge-specific capacity of up to 536.07 mAh·g<sup>−1</sup> at a current density of 100 mA·g<sup>−1</sup>. The activated batteries exhibited a reversible specific capacity of 85.11 mAh·g<sup>−1</sup> even at a high current density of 1 A·g<sup>−1</sup>. Furthermore, the capacity retention rate after 1000 cycles was 88.3%. Moreover, the activation rate of the batteries was faster with the addition of H<sub>2</sub>SO<sub>4</sub>, and the average operating potential increased compared to the batteries without H<sub>2</sub>SO<sub>4</sub> in the electrolyte. This provides an effective solution for the practical application of aqueous zinc-ion batteries in power grids.</p>","PeriodicalId":599,"journal":{"name":"Ionics","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2024-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141883308","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-08-03DOI: 10.1007/s11581-024-05732-w
Zongxi Zhang, Xingru Liu, Zhike Sui, Xiang Fan, Chuanzeng Song
This research used bibliometric method to analyze the development characteristics of PEMFC during the past 10 years from 2014 to 2023. The results show that the number of articles related to PEMFC in both the CNKI database and the WOS database has a steady growth trend. The top 20 units in terms of the number of articles in the CNKI database were universities and scientific research institutions, and the Wuhan University of Technology came first. In the WOS database, the number of papers published, the number and ranking of highly cited papers, and the in-depth analysis index and ranking of cited references from China were all first. China has the largest cumulative number of papers published (5926 papers in total, accounting for 41.6% of the total number of papers published in this field in the past 10 years), occupying the core position in the international cooperation network, and the quality of papers published by European and American countries was relatively high; keyword cluster analysis has shown that the proton exchange membrane, catalyst, gas diffusion layer, membrane electrode, and cost of PEMFC were the current research focus. Therefore, the development trend of PEMFC key materials was analyzed in detail in this study.
{"title":"Research status analysis of proton exchange membrane fuel cell based on bibliometric method","authors":"Zongxi Zhang, Xingru Liu, Zhike Sui, Xiang Fan, Chuanzeng Song","doi":"10.1007/s11581-024-05732-w","DOIUrl":"https://doi.org/10.1007/s11581-024-05732-w","url":null,"abstract":"<p>This research used bibliometric method to analyze the development characteristics of PEMFC during the past 10 years from 2014 to 2023. The results show that the number of articles related to PEMFC in both the CNKI database and the WOS database has a steady growth trend. The top 20 units in terms of the number of articles in the CNKI database were universities and scientific research institutions, and the Wuhan University of Technology came first. In the WOS database, the number of papers published, the number and ranking of highly cited papers, and the in-depth analysis index and ranking of cited references from China were all first. China has the largest cumulative number of papers published (5926 papers in total, accounting for 41.6% of the total number of papers published in this field in the past 10 years), occupying the core position in the international cooperation network, and the quality of papers published by European and American countries was relatively high; keyword cluster analysis has shown that the proton exchange membrane, catalyst, gas diffusion layer, membrane electrode, and cost of PEMFC were the current research focus. Therefore, the development trend of PEMFC key materials was analyzed in detail in this study.</p>","PeriodicalId":599,"journal":{"name":"Ionics","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2024-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141883344","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-08-03DOI: 10.1007/s11581-024-05740-w
Renjun Feng, Shunli Wang, Chunmei Yu, Carlos Fernandez
In response to the current issue of low accuracy and robustness in the remaining useful life (RUL) model of lithium-ion batteries. In the framework of AdaBoost, a lithium-ion battery life prediction model based on an improved whale optimization algorithm to optimize the Kernel Extreme Learning Machine (IWOA-KELM) is proposed. The IWOA-KELM model is used as a weak predictor. A weighted voting mechanism is used to set a weight coefficient for each weak predictor and then combine the strong predictor of battery RUL. Constant current charge time, constant voltage charge time, internal resistance, and incremental capacity curves peak were extracted from the Cycle data set as health features to accurately describe battery degradation. Pearson correlation coefficient and Savitzky-Golay filter preprocessed health features. Tent chaotic mapping is used to initialize whale populations and maintain their diversity. The iterative updating strategy of the hunting speed control factor is introduced to reduce the probability of the local optimal case of the whale optimization algorithm. The kernel function parameters and regularization parameters of KELM are optimized by IWOA to improve the model prediction ability. After verification, the RUL error of the method proposed in this article can be as accurate as 4 cycles.
{"title":"High precision estimation of remaining useful life of lithium-ion batteries based on strongly correlated aging feature factors and AdaBoost framework","authors":"Renjun Feng, Shunli Wang, Chunmei Yu, Carlos Fernandez","doi":"10.1007/s11581-024-05740-w","DOIUrl":"https://doi.org/10.1007/s11581-024-05740-w","url":null,"abstract":"<p>In response to the current issue of low accuracy and robustness in the remaining useful life (RUL) model of lithium-ion batteries. In the framework of AdaBoost, a lithium-ion battery life prediction model based on an improved whale optimization algorithm to optimize the Kernel Extreme Learning Machine (IWOA-KELM) is proposed. The IWOA-KELM model is used as a weak predictor. A weighted voting mechanism is used to set a weight coefficient for each weak predictor and then combine the strong predictor of battery RUL. Constant current charge time, constant voltage charge time, internal resistance, and incremental capacity curves peak were extracted from the Cycle data set as health features to accurately describe battery degradation. Pearson correlation coefficient and Savitzky-Golay filter preprocessed health features. Tent chaotic mapping is used to initialize whale populations and maintain their diversity. The iterative updating strategy of the hunting speed control factor is introduced to reduce the probability of the local optimal case of the whale optimization algorithm. The kernel function parameters and regularization parameters of KELM are optimized by IWOA to improve the model prediction ability. After verification, the RUL error of the method proposed in this article can be as accurate as 4 cycles.</p>","PeriodicalId":599,"journal":{"name":"Ionics","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2024-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141883241","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-08-02DOI: 10.1007/s11581-024-05736-6
A. Amala Jeya Ranchani, V. S. Jeba Reeda, P. Divya, R. Suja, V. Bena Jothy
Using non-renewable resources in energy storage has spurred the development of supercapacitors, widely applied in electric vehicles and portable electronic devices for their swift charge–discharge cycles and high-power density. Depending on their materials and energy-storage methods, supercapacitors are classified as either electrochemical double-layer capacitors or pseudocapacitors. This study synthesizes a bis(dimethyl pyridine oxalic acid)oxalate (BDPO) and evaluates its electrochemical properties through impedance analysis. The results reveal promising performance, with specific capacitance values peaking at 330.52 g/F. Scan rate optimization at 0.05 V/s proves crucial for the supercapacitor system’s highest efficient charge storage capacity. Additionally, structural confirmational analysis is done by optimized geometry, NMR analysis, and vibrational analysis also interactions are confirmed through ELF, LOL, AIM, and NBO analysis. Following an NBO assessment, crucial donor–acceptor interactions were examined. Notably, with stabilization energies of 33.36, 22.59, 10.24, 3.24, 1.73, 1.18, and 1.09 kcal/mol are caused by hyperconjugative contacts in lone pair LP (O35) → σ*(N14—H15), LP (O41) → σ*(N29—H42), LP (O40) → σ*(O33—H34), LP (O43) → σ*(C1—H2), LP (O48) → σ*(C8—H9), LP (O36) → σ*(C25—H28), LP (O43) → σ*(C16—H17) significantly influenced various topological analyses, including AIM, ELF, LOL, RDG, and IGM, producing favorable outcomes.
{"title":"Leveraging the properties of pyridine derivatives using DFT analysis to achieve breakthroughs in supercapacitance advancements","authors":"A. Amala Jeya Ranchani, V. S. Jeba Reeda, P. Divya, R. Suja, V. Bena Jothy","doi":"10.1007/s11581-024-05736-6","DOIUrl":"https://doi.org/10.1007/s11581-024-05736-6","url":null,"abstract":"<p>Using non-renewable resources in energy storage has spurred the development of supercapacitors, widely applied in electric vehicles and portable electronic devices for their swift charge–discharge cycles and high-power density. Depending on their materials and energy-storage methods, supercapacitors are classified as either electrochemical double-layer capacitors or pseudocapacitors. This study synthesizes a bis(dimethyl pyridine oxalic acid)oxalate (BDPO) and evaluates its electrochemical properties through impedance analysis. The results reveal promising performance, with specific capacitance values peaking at 330.52 g/F. Scan rate optimization at 0.05 V/s proves crucial for the supercapacitor system’s highest efficient charge storage capacity. Additionally, structural confirmational analysis is done by optimized geometry, NMR analysis, and vibrational analysis also interactions are confirmed through ELF, LOL, AIM, and NBO analysis. Following an NBO assessment, crucial donor–acceptor interactions were examined. Notably, with stabilization energies of 33.36, 22.59, 10.24, 3.24, 1.73, 1.18, and 1.09 kcal/mol are caused by hyperconjugative contacts in lone pair LP (O<sub>35</sub>) → σ*(N<sub>14</sub>—H<sub>15</sub>), LP (O<sub>41</sub>) → σ*(N<sub>29</sub>—H<sub>42</sub>), LP (O<sub>40</sub>) → σ*(O<sub>33</sub>—H<sub>34</sub>), LP (O<sub>43</sub>) → σ*(C<sub>1</sub>—H<sub>2</sub>), LP (O<sub>48</sub>) → σ*(C<sub>8</sub>—H<sub>9</sub>), LP (O<sub>36</sub>) → σ*(C<sub>25</sub>—H<sub>28</sub>), LP (O<sub>43</sub>) → σ*(C<sub>16</sub>—H<sub>17</sub>) significantly influenced various topological analyses, including AIM, ELF, LOL, RDG, and IGM, producing favorable outcomes.</p>","PeriodicalId":599,"journal":{"name":"Ionics","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2024-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141883244","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-08-02DOI: 10.1007/s11581-024-05744-6
A. Erraji, R. Masrour, L. Xu
In this research, we have conducted an in-depth investigation into the structural, electronic characteristics, and thermodynamic properties of the LiTi2O4 compound using first-principles calculations grounded in density functional theory with the generalized gradient approximation. Our findings reveal that the LiTi2O4 compound possesses a calculated lattice constant of 8.407 Å. Furthermore, we have derived critical battery-related properties, including an average voltage of 1.53 V versus Li/Li+ and an energy density of 245 Wh/kg. To deepen our understanding of LiTi2O4, we have explored its thermodynamic properties employing the quasi-harmonic Debye model. These properties encompass the Debye temperature, volume variation, compressibility modulus, specific capacity, and thermal capacity. Importantly, we have observed that the Debye stiffness of LiTi2O4 increases with rising pressure. Moreover, we have conducted measurements to assess various optical properties of the LiTi2O4 compound. These properties include the absorption coefficient, photoconductivity, and reflectivity.
{"title":"Investigation of electrochemical, structural, electronic, thermodynamic, and optical properties of LiTi2O4 cathode material for Li-ion battery: an Ab Initio calculations","authors":"A. Erraji, R. Masrour, L. Xu","doi":"10.1007/s11581-024-05744-6","DOIUrl":"https://doi.org/10.1007/s11581-024-05744-6","url":null,"abstract":"<p>In this research, we have conducted an in-depth investigation into the structural, electronic characteristics, and thermodynamic properties of the LiTi<sub>2</sub>O<sub>4</sub> compound using first-principles calculations grounded in density functional theory with the generalized gradient approximation. Our findings reveal that the LiTi<sub>2</sub>O<sub>4</sub> compound possesses a calculated lattice constant of 8.407 Å. Furthermore, we have derived critical battery-related properties, including an average voltage of 1.53 V versus Li/Li<sup>+</sup> and an energy density of 245 Wh/kg. To deepen our understanding of LiTi<sub>2</sub>O<sub>4</sub>, we have explored its thermodynamic properties employing the quasi-harmonic Debye model. These properties encompass the Debye temperature, volume variation, compressibility modulus, specific capacity, and thermal capacity. Importantly, we have observed that the Debye stiffness of LiTi<sub>2</sub>O<sub>4</sub> increases with rising pressure. Moreover, we have conducted measurements to assess various optical properties of the LiTi<sub>2</sub>O<sub>4</sub> compound. These properties include the absorption coefficient, photoconductivity, and reflectivity.</p>","PeriodicalId":599,"journal":{"name":"Ionics","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2024-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141883242","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-08-01DOI: 10.1007/s11581-024-05743-7
Dinesh Kumar Madheswaran, Praveenkumar Thangavelu
This study investigates twin screw extruded multi-walled carbon nanotube (MWCNT)–infused polyaniline (PANI) composite–based bipolar plates (BPPs) for proton exchange membrane fuel cells (PEMFCs) fabricated via fused deposition modelling (FDM). The 3D-printed composite plates with varying MWCNT proportions (5–30 wt%) were subjected to extensive characterization, including morphological study, thermal, mechanical, electrochemical corrosion, and electrical characteristics analysis. The plates with 25 wt% MWCNT (MWCNT25-PANI75) outperformed the US Department of Energy (US DoE) objectives with their high mechanical strengths exceeding 40 MPa and high thermal conductivity of 20.29 W/mK at 80 °C. Corrosion analysis showed that MWCNT25-PANI75 substantially improved corrosion resistance with a corrosion potential (Ecorr) of − 152.60 mV, a corrosion current density (Icorr) of 0.19 µA/cm2, and a protection efficiency (P.E.) of 97.29%. However, the MWCNT25-PANI75 plate is deficient in electrical properties, with an in-plane conductivity exhibited at 80.15 S/cm, which falls short of the DoE objective of 100 S/cm, demonstrating the difficulties of combining conductivity optimization with other factors. In a single-cell PEMFC system, MWCNT25-PANI75 achieved power densities of 533.91 mW/cm2, demonstrating its practicability. Further research is called for to enhance conductivity through covalent functionalization of MWCNTs, aiming to meet the US DoE targets and improve overall efficiency.