Journal of Materiomics最新文献_第6页

Dual-site engineering of N vacancies and K single-atoms in C3N4: Enabling spatial charge transfer channels for photocatalysis C3N4 中 N 空位和 K 单原子的双位工程：实现光催化的空间电荷传输通道

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-11-17 DOI: 10.1016/j.jmat.2024.100969

Xiao Xu , Yao Xiao , Xuelian Xu , Sónia A.C. Carabineiro , Junjiang Zhu

{"title":"Dual-site engineering of N vacancies and K single-atoms in C3N4: Enabling spatial charge transfer channels for photocatalysis","authors":"Xiao Xu , Yao Xiao , Xuelian Xu , Sónia A.C. Carabineiro , Junjiang Zhu","doi":"10.1016/j.jmat.2024.100969","DOIUrl":"10.1016/j.jmat.2024.100969","url":null,"abstract":"<div><div>Graphitic carbon nitride (C<sub>3</sub>N<sub>4</sub>) is a promising photocatalyst due to its suitable band gap and polymer properties, but its efficiency is limited by the poor separation of photoinduced electron/hole (e<sup>–</sup>/h<sup>+</sup>) pairs. To address this issue, we propose creating N vacancies within the layers and bridging K single-atoms between the C<sub>3</sub>N<sub>4</sub> layers through the self-assembly of potassium citrate and melamine–urea monomers. The introduction of N vacancies disrupts the symmetry of C<sub>3</sub>N<sub>4</sub>, promoting electron transfer along the delocalized π-conjugated network, while the presence of K atoms provides channels for electron transfer between the layers by forming N<img>K<img>N bridges, thereby leading to significant enhancement in the separation and transfer of e<sup>–</sup>/h<sup>+</sup> pairs across spatial dimension. As expected, the co-modified C<sub>3</sub>N<sub>4</sub>, with N vacancies and K single-atoms (designated as CN-K-V<sub>N</sub>), exhibits excellent photocatalytic performance, with reaction rate constant of 9.69 × 10<sup>−2</sup> min<sup>−1</sup> (7.39 × 10<sup>−2</sup> min<sup>−1</sup> in real water environment) for tetracycline, achieving 80% degradation of tetracycline within 20 min. The reaction mechanism, as well as the toxicity of the degradation intermediates, is deeply discussed. This study provides a strategy to enhance the spatial separation of electrons for photocatalyst, highlighting its significance role in photocatalysis.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 3","pages":"Article 100969"},"PeriodicalIF":8.4,"publicationDate":"2024-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142665426","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Composition engineering of high-entropy rare-earth monosilicates enables remarkable CMAS corrosion resistance 高熵稀土单硅酸盐的成分工程实现了出色的 CMAS 抗腐蚀性能

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-11-16 DOI: 10.1016/j.jmat.2024.100967

Peng Wei, Hao Bai, Yang Liu, Lei Zhuang, Hulei Yu, Yanhui Chu

引用次数: 0

Rapid charge transfer in TiO2/COF S-scheme heterojunction for boosting H2O2 photosynthesis and Rhodamine B degradation 促进 H2O2 光合作用和罗丹明 B 降解的 TiO2/COF S 型异质结中的快速电荷转移

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-11-15 DOI: 10.1016/j.jmat.2024.100970

Yanyan Zhao , Yong Zhang , Haiyan Tan , Chenbin Ai , Jianjun Zhang

{"title":"Rapid charge transfer in TiO2/COF S-scheme heterojunction for boosting H2O2 photosynthesis and Rhodamine B degradation","authors":"Yanyan Zhao , Yong Zhang , Haiyan Tan , Chenbin Ai , Jianjun Zhang","doi":"10.1016/j.jmat.2024.100970","DOIUrl":"10.1016/j.jmat.2024.100970","url":null,"abstract":"<div><div>Cooperative coupling of hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) photosynthesis with organic pollutant degradation is promising strategy applied in chemical synthesis and environmental protection. Nonetheless, the photocatalytic performance is limited by sluggish photogenerated carrier separation and limited redox potentials. Herein, an S-scheme heterojunction was constructed by assembling the TiO<sub>2</sub> nanoparticles and a Schiff-base COF together. The formed S-scheme TiO<sub>2</sub>/COF heterojunction can efficiently produce H<sub>2</sub>O<sub>2</sub> and degrade Rhodamine B (RhB) synchronously. The S-scheme charge transfer mechanism in TiO<sub>2</sub>/COF composite is well unveiled by <em>in situ</em> irradiated X-ray photoelectron spectroscopy and DFT calculation. The femtosecond transient absorption spectra reveal the superior charge migration at interface between TiO<sub>2</sub> and COF. The designed TiO<sub>2</sub>/COF composite shows drastically enhanced H<sub>2</sub>O<sub>2</sub> yield of 1326 μmol·g<sup>−1</sup>·h<sup>−1</sup> in RhB solution, and the AQY value of 4.11% under 420 nm monochromatic light irradiation is achieved. Meanwhile, 100% of RhB degraded under light irradiation for 40 min with TiO<sub>2</sub>/TD COF as photocatalyst. This work exemplifies a promising approach to design COF-based S-scheme heterojunction with ameliorative photocatalytic performance for simultaneous organic pollutants degradation and H<sub>2</sub>O<sub>2</sub> production.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 3","pages":"Article 100970"},"PeriodicalIF":8.4,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142642744","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Phase transition mechanism and property prediction of hafnium oxide-based antiferroelectric materials revealed by artificial intelligence 人工智能揭示氧化铪基反铁电体材料的相变机制和性能预测

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-11-15 DOI: 10.1016/j.jmat.2024.100968

Shaoan Yan , Pei Xu , Gang Li , Yingfang Zhu , Yujie Wu , Qilai Chen , Sen Liu , Qingjiang Li , Minghua Tang

{"title":"Phase transition mechanism and property prediction of hafnium oxide-based antiferroelectric materials revealed by artificial intelligence","authors":"Shaoan Yan , Pei Xu , Gang Li , Yingfang Zhu , Yujie Wu , Qilai Chen , Sen Liu , Qingjiang Li , Minghua Tang","doi":"10.1016/j.jmat.2024.100968","DOIUrl":"10.1016/j.jmat.2024.100968","url":null,"abstract":"<div><div>Constrained by the inefficiency of traditional trial-and-error methods, especially when dealing with thousands of candidate materials, the swift discovery of materials with specific properties remains a central challenge in contemporary materials research. This study employed an artificial intelligence-driven materials design framework for identifying dopants that impart antiferroelectric properties to HfO<sub>2</sub> materials. This strategy integrates density functional theory (DFT) with machine learning (ML) techniques to swiftly screen HfO<sub>2</sub> materials exhibiting stable antiferroelectric properties based on the critical electric field. This approach aims to overcome the high cost and lengthy cycles associated with traditional trial-and-error and experimental methods. Among 30 undeveloped dopants, four candidate dopants demonstrating stable antiferroelectric properties were identified. Subsequent DFT analysis highlighted the Ga dopant, which displayed favorable characteristics such as a small volume change, minimal lattice deformation, and a low critical electric field after incorporation into hafnium oxide. These findings suggest the potential for stable antiferroelectric performance. Essentially, we established a correlation between the physical characteristics of hafnium oxide dopants and their antiferroelectric performance. The approach facilitates large-scale ML predictions, rendering it applicable to a broad spectrum of functional material designs.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 4","pages":"Article 100968"},"PeriodicalIF":8.4,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142637787","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Machine learning metallic glass critical cooling rates through elemental and molecular simulation based featurization 通过基于元素和分子模拟的特征化方法对金属玻璃临界冷却速率进行机器学习

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-11-14 DOI: 10.1016/j.jmat.2024.100964

Lane E. Schultz, Benjamin Afflerbach, Paul M. Voyles, Dane Morgan

{"title":"Machine learning metallic glass critical cooling rates through elemental and molecular simulation based featurization","authors":"Lane E. Schultz, Benjamin Afflerbach, Paul M. Voyles, Dane Morgan","doi":"10.1016/j.jmat.2024.100964","DOIUrl":"10.1016/j.jmat.2024.100964","url":null,"abstract":"<div><div>We have developed a machine learning model for critical cooling rates for metallic glasses based on computational properties, supporting in-silico screening for desired <em>R</em><sub>c</sub> values and significantly reducing reliance on time-consuming laboratory work. We compare results for features derived from easy-to-compute functions of elemental properties to more complex physically motivated properties using <em>ab initio</em>, machine-learning potentials, and empirical potential molecular dynamics methods. The established approach enables property acquisition across a diverse range of alloys. Analysis of various features for 34 alloys from 20 chemical systems shows that the best model for critical cooling rates was learned from one elemental property-based feature and three simulated features. The elemental property based feature is an ideal entropy value based on alloy stoichiometry. The simulated features were acquired from estimates of energies above the convex hull, changes in heat capacity, and the fraction of icosahedra-like Voronoi polyhedra. Models were assessed through a demanding cross validation test based on repeatedly leaving out full chemical systems as test sets and had an <em>R</em><sup>2</sup> of 0.78 and a mean average error of 0.76 in units of lg(K/s). We demonstrate with Shapley additive explanation analysis that the most impactful features have physically reasonable influence on model predictions. The established methodology can be applied to other high-throughput studies of material properties of diverse compositions.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 4","pages":"Article 100964"},"PeriodicalIF":8.4,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142609975","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Co–doped nitrogenated carbon nanotubes encapsulating CoNi alloys as bifunctional catalysts for urea-assisted rechargeable Zn-air battery 包裹钴镍合金的共掺杂氮化碳纳米管作为双功能催化剂用于脲辅助锌-空气充电电池

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-11-13 DOI: 10.1016/j.jmat.2024.100965

Yu Xin , Zerui Liu , Chunyan Wang , Likai Wang , Zhen Zhou , Lu Yang , Hongguo Hao , Lin Jiang , Daopeng Zhang , Jianzhuang Jiang

{"title":"Co–doped nitrogenated carbon nanotubes encapsulating CoNi alloys as bifunctional catalysts for urea-assisted rechargeable Zn-air battery","authors":"Yu Xin , Zerui Liu , Chunyan Wang , Likai Wang , Zhen Zhou , Lu Yang , Hongguo Hao , Lin Jiang , Daopeng Zhang , Jianzhuang Jiang","doi":"10.1016/j.jmat.2024.100965","DOIUrl":"10.1016/j.jmat.2024.100965","url":null,"abstract":"<div><div>As a desirable alternative for oxygen evolution reaction (OER), urea oxidation reaction (UOR) with the effectively reduced overpotential has attracted considerable attention in pollutant degradation and rechargeable Zn-air battery (ZAB). Herein, a bifunctional electrocatalyst with CoNi alloy and Co<img>N dual active sites encapsulated by nitrogen-doped carbon nanotubes have been rationally designed and successfully prepared. The as-obtained catalyst CoNi/Co–NCNT displays excellent catalytic activity for oxygen reduction (ORR) and UOR with a narrow potential difference of 0.56 V. The urea-assisted rechargeable ZABs based on CoNi/Co–NCNT provide higher energy conversion efficiency (61%), 15% higher than that of conventional ZABs. In addition to verify the UOR pathway on the CoNi/Co–NCNT, DFT calculations reveal that CoNi alloy and Co<img>N in CoNi/Co–NCNT synergistically function as the main active sites for ORR and UOR. The excellent ORR catalytic performance and the superior energy conversion efficiency of CoNi/Co–NCNT based urea-assisted rechargeable ZAB is expected to accelerate the practical application of ZAB technology. This work paved a new way for the development of bifunctional catalysts for higher efficiency ZABs, and also provides a potential scheme for disposing urea rich wastewater.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 4","pages":"Article 100965"},"PeriodicalIF":8.4,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142601173","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Hardening of K0.5Na0.5NbO3 piezoceramics with Cu and the temperature dependence in high-power drive K0.5Na0.5NbO3 压电陶瓷在大功率驱动下的铜硬化及其温度依赖性

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-11-13 DOI: 10.1016/j.jmat.2024.100962

Laura Cangini , Haofeng Huang , Changhao Zhao , Jurij Koruza , Ke Wang , Jürgen Rödel , Lovro Fulanović

{"title":"Hardening of K0.5Na0.5NbO3 piezoceramics with Cu and the temperature dependence in high-power drive","authors":"Laura Cangini , Haofeng Huang , Changhao Zhao , Jurij Koruza , Ke Wang , Jürgen Rödel , Lovro Fulanović","doi":"10.1016/j.jmat.2024.100962","DOIUrl":"10.1016/j.jmat.2024.100962","url":null,"abstract":"<div><div>This study investigates the relationship between the electro-mechanical properties of Cu-doped potassium sodium niobate (KNN) piezoceramics driven at high vibration velocities and their structural origins. Intrinsic and extrinsic contributions to the dynamic strain were quantified at high-power resonance conditions by <em>in-situ</em> high-energy X-ray diffraction. These contributions were correlated to the observed sub-coercive dielectric and piezoelectric responses. Cu doping impairs extrinsic contributions of KNN due to the movement of non–180° domains, akin to acceptor-doped hard PZT, reducing the fraction of transverse strain originating from non–180° domain wall motion over the total strain of 5% at 0.8 m/s. Therefore, the performance of Cu-doped KNN and PZT were found to be comparable. Both systems exhibit a high mechanical quality factor at low vibration velocity, which decreases at high displacement rates. Additionally, the temperature dependence of electromechanical properties for different Cu doping amounts was investigated. In particular, the mechanical quality factor at the vibration velocity of 1 m/s in a temperature range of −40 °C to 140 °C was studied. According to the findings, the composition doped with 0.5% Cu exhibited a stable vibration at 1 m/s, with only 10% variation in the mechanical quality factor between 20 °C and 140 °C.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 3","pages":"Article 100962"},"PeriodicalIF":8.4,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142601170","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

High-entropy ceramics 高熵陶瓷

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-11-13 DOI: 10.1016/j.jmat.2024.100966

Yanhui Chu, Bai Cui, Frederic Monteverde

引用次数: 0

Optimization of electro-strain and ferroelectric properties of P(VDF-TrFE) films under the synergistic effect of PTO nanosheets and in-situ electrostatic field 在 PTO 纳米片和原位静电场的协同作用下优化 P（VDF-TrFE）薄膜的电应变和铁电特性

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-11-12 DOI: 10.1016/j.jmat.2024.100963

Kaiqi Zhu , Fu Lv , Jiamin Lin , Zijian Hong , Yongjun Wu , Yuhui Huang

{"title":"Optimization of electro-strain and ferroelectric properties of P(VDF-TrFE) films under the synergistic effect of PTO nanosheets and in-situ electrostatic field","authors":"Kaiqi Zhu , Fu Lv , Jiamin Lin , Zijian Hong , Yongjun Wu , Yuhui Huang","doi":"10.1016/j.jmat.2024.100963","DOIUrl":"10.1016/j.jmat.2024.100963","url":null,"abstract":"<div><div>Traditional ferroelectric materials, such as lead zirconate titanate (PZT) ceramics, exhibit positive strain when subjected to an electric field along the polarization direction. In contrast, the piezoelectric polymer polyvinylidene fluoride (PVDF) and its copolymer P(VDF-TrFE) display unique negative strain properties. While extensive research has focused on understanding the origin and mechanisms of this negative strain, limited efforts have been directed toward regulating these properties. This study optimizes the electro-strain and ferroelectric properties of P(VDF-TrFE) piezoelectric films through the synergistic effect of PbTiO<sub>3</sub> nanosheets and an <em>in-situ</em> electrostatic field. Our results demonstrate that while the incorporation of PbTiO<sub>3</sub> nanosheets does not notably enhance ferroelectricity, it significantly improves electro-strain properties, particularly negative strain, which increases from −0.097% to −0.185%, an enhancement of 91%. Moreover, the ferroelectric polarization and positive strain of P(VDF-TrFE) are further enhanced under the combined influence of PbTiO<sub>3</sub> nanosheets and <em>in-situ</em> electrostatic field, increasing maximum polarization from 10.79 μC/cm<sup>2</sup> to 13.16 μC/cm<sup>2</sup>, a 22% improvement, and positive strain from 0.213% to 0.267%, a 25% enhancement. We propose a possible mechanism for these improvements, attributed to the enhanced flexibility of the amorphous phase and increased content of polar β-phase in P(VDF-TrFE) films under this synergistic effect. This work highlights novel strategies for controlling the electro-strain and ferroelectric properties of P(VDF-TrFE) piezoelectric films.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 4","pages":"Article 100963"},"PeriodicalIF":8.4,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142601172","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Superb energy density in biomass-based nanocomposites with ultralow loadings of nanofillers 具有超低纳米填料负载的生物质基纳米复合材料的超强能量密度

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-11-06 DOI: 10.1016/j.jmat.2024.100960

Xiang Yu , Chenyi Li , Li Li , Minghai Yao , Hanxiao Gao , Yuquan Liu , Ze Yuan , Shengfei Tang , Quan Luo , Haibo Zhang , Yang Liu , Huamin Zhou

{"title":"Superb energy density in biomass-based nanocomposites with ultralow loadings of nanofillers","authors":"Xiang Yu , Chenyi Li , Li Li , Minghai Yao , Hanxiao Gao , Yuquan Liu , Ze Yuan , Shengfei Tang , Quan Luo , Haibo Zhang , Yang Liu , Huamin Zhou","doi":"10.1016/j.jmat.2024.100960","DOIUrl":"10.1016/j.jmat.2024.100960","url":null,"abstract":"<div><div>Biomass dielectric polymers hold promise in developing renewable and biodegradable capacitive energy storage devices. However, their typical discharged energy density remains relatively low (<20 J/cm<sup>3</sup>) compared to other existing synthetic polymers derived from petroleum sources. Here a greatly enhanced discharged energy density is reported in diluted cyanoethyl cellulose (CEC) nanocomposites with inclusion of ultralow loadings (0.3%, in volume) of 30 nm sized TiO<sub>2</sub> nanoparticles. Owing to the interfacial polarization introduced by interface, the composite of 0.3% exhibits a large dielectric constant of 29.2 at 1 kHz, which can be described by interphase dielectric model. Meanwhile, the introduction of nanofillers facilitate the formation of deeper traps impeding electrical conduction in CEC, which results in an ultrahigh breakdown strength of 732 MV/m. As a result, a remarkable discharged energy density of 12.7 J/cm<sup>3</sup> with a charge-discharge efficiency above 90% is achieved, exceeding current ferroelectric-based and biomass-based nanocomposites. Our work opens a novel route for scalable biomass-based dielectrics with high energy storage properties.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 4","pages":"Article 100960"},"PeriodicalIF":8.4,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142594298","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0