Journal of Materiomics最新文献_第4页

Multi-modal emissions from trinary active centers in piezoelectric semiconductor materials for intelligent sensing of stress and temperature 压电半导体材料中用于应力和温度智能传感的三活性中心多模态发射

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2025-05-02 DOI: 10.1016/j.jmat.2025.101073

Fanlei Qin , Yujie Chen , Jiawen Wang , Hangzhang Kou , Denghao Li , Zhen Xiao , Lihui Huang , Shiqing Xu , Gongxun Bai

{"title":"Multi-modal emissions from trinary active centers in piezoelectric semiconductor materials for intelligent sensing of stress and temperature","authors":"Fanlei Qin , Yujie Chen , Jiawen Wang , Hangzhang Kou , Denghao Li , Zhen Xiao , Lihui Huang , Shiqing Xu , Gongxun Bai","doi":"10.1016/j.jmat.2025.101073","DOIUrl":"10.1016/j.jmat.2025.101073","url":null,"abstract":"<div><div>Mechanoluminescence materials have important promise as smart phosphors, offering wide-ranging applications in sensing technologies. Nevertheless, the creation of photonic materials capable of responding to various external stimuli and demonstrating multiple functionalities in different contexts remains a major challenge. In this research, we synthesized the doped piezoelectric semiconductor CaZnOS, incorporating trinary luminescent centers. This material exhibited multi-modal responses to diverse stimuli, including ultraviolet and near-infrared light, mechanical stress, and temperature variations. Notably, it demonstrated rapid responsiveness to various forms of mechanical stress, with a response time on the millisecond scale and outstanding stability. By adjusting the doping ratio of emitting ions, we achieved modulation of luminescent colors. Furthermore, the integration of dual-mode emission facilitated highly sensitive temperature sensing, independent of external light sources. These findings indicate that our material holds great promise for applications in intelligent sensing of stress and temperature.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 6","pages":"Article 101073"},"PeriodicalIF":8.4,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143901375","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Effective long-term storage and repeatable mechanoluminescence of piezoelectrics LiNbO3:1%Pr3+, 0.5%Zn2+ 压电材料LiNbO3:1%Pr3+， 0.5%Zn2+的有效长期储存和可重复机械发光

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2025-05-02 DOI: 10.1016/j.jmat.2025.101072

Xiaoyu Yao , Lin Li , Wei Liu , Wenqi Wei , Minhong Jiang , Xiaojiang Mu , Jingtai Zhao , Guanghui Rao

{"title":"Effective long-term storage and repeatable mechanoluminescence of piezoelectrics LiNbO3:1%Pr3+, 0.5%Zn2+","authors":"Xiaoyu Yao , Lin Li , Wei Liu , Wenqi Wei , Minhong Jiang , Xiaojiang Mu , Jingtai Zhao , Guanghui Rao","doi":"10.1016/j.jmat.2025.101072","DOIUrl":"10.1016/j.jmat.2025.101072","url":null,"abstract":"<div><div>In this study, we investigated a novel multifunctional piezoelectric phosphor LiNbO3:1%Pr3+, 0.5%Zn2+, which exhibited outstanding mechanoluminescence (ML) characteristics due to the strategic incorporation of Zn2+. A dual-regulation mechanism is proposed by adjusting the charge transfer band (CTB) energy level position and optimizing the defect distribution, thus realizing high-brightness, long-term storage, and highly repeatable red emission in ML. The addition of Zn2+ can lower the CTB energy level of the phosphor, which leads to the easier transfer of 3P0 electrons of Pr3+ to the 1D2 energy level through the CTB band, thus enhancing the ML red emission. The introduction of a small amount of Zn2+ effectively couple the trap structure with the piezoelectric properties of the material, significantly enhancing ML properties. Notably, the material exhibits excellent ML repeatability and long-term storage, maintaining a strong ML response even after 30 d. Density functional theory calculations of the phosphor confirmed that the doping of Zn2+ in LiNbO3:1%Pr3+ optimized the trap concentration and distribution, thereby improving the ML performance. This multifunctional material holds great potential for use in electromechanical and optoelectronic devices, contributing to the development of smart devices with broader applications.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 6","pages":"Article 101072"},"PeriodicalIF":8.4,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143897619","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Tailoring microwave dielectric properties of MgAl5/4(Li1/3Ti2/3)3/4O4 ceramics for multi-band dielectric resonant antenna 多波段介电谐振天线用MgAl5/4(Li1/3Ti2/3)3/4O4陶瓷的微波介电特性定制

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2025-04-24 DOI: 10.1016/j.jmat.2025.101064

Zhicong Chen , Qianbiao Du , Guo Tian , Linzhao Ma , Longxiang Jiang , Chang Jiang , Zeyan Zhou , Hao Li

{"title":"Tailoring microwave dielectric properties of MgAl5/4(Li1/3Ti2/3)3/4O4 ceramics for multi-band dielectric resonant antenna","authors":"Zhicong Chen , Qianbiao Du , Guo Tian , Linzhao Ma , Longxiang Jiang , Chang Jiang , Zeyan Zhou , Hao Li","doi":"10.1016/j.jmat.2025.101064","DOIUrl":"10.1016/j.jmat.2025.101064","url":null,"abstract":"<div><div>This study introduces a novel microwave dielectric ceramic, MgAl5/4(Li1/3Ti2/3)3/4O4, tailored for modern communication technologies. MgAl5/4(Li1/3Ti2/3)3/4O4 ceramics feature a composite spinel structure (Fd-3m space group) comprising MgAl2O4 and Li4Ti5O12 type phases. By substituting Al3+ of MgAl2O4 ceramic with the composite ion (Li1/3Ti2/3)3+, differences in elemental diffusion induced by sintering temperature (1200–1280 °C) significantly affect the microwave dielectric properties: a low εᵣ (11.83) and enhanced microwave properties (Q×f = 79,381 GHz and τf = −28.5 × 10−6/°C) at 1240 °C. With further optimization of the ceramics, a near-zero τf is realized in 0.93MgAl5/4(Li1/3Ti2/3)3/4O4-0.07CaTiO3 ceramics with excellent comprehensive performance (εr = 14.36, Q×f = 44,144 GHz). Building on this, a multi-band dielectric resonant antenna (DRA) was designed for applications in communication and aeronautical radio navigation, featuring a wide relative bandwidth of 39.37% (5.97–6.49 GHz and 7.19–9.83 GHz). This study presents an optimization strategy for obtaining microwave dielectric ceramics with low εr, high Q×f, excellent frequency-temperature stability, low sintering temperature, and low density.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 6","pages":"Article 101064"},"PeriodicalIF":8.4,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143872609","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Domain knowledge-assisted materials data anomaly detection towards constructing high-performance machine learning models 面向高性能机器学习模型的领域知识辅助材料数据异常检测

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2025-04-24 DOI: 10.1016/j.jmat.2025.101066

Yue Liu , Shuchang Ma , Zhengwei Yang , Duo Wu , Yali Zhao , Maxim Avdeev , Siqi Shi

{"title":"Domain knowledge-assisted materials data anomaly detection towards constructing high-performance machine learning models","authors":"Yue Liu , Shuchang Ma , Zhengwei Yang , Duo Wu , Yali Zhao , Maxim Avdeev , Siqi Shi","doi":"10.1016/j.jmat.2025.101066","DOIUrl":"10.1016/j.jmat.2025.101066","url":null,"abstract":"<div><div>Machine learning (ML) is widely applied to accelerate materials design and discovery due to its outperforming capability of data analysis and information extraction. However, experimental and computational errors typically lead to emerging data anomalies, harming the performance of ML models. Most currently used anomaly detection methods are purely data-driven, which has limited capability of learning complicated factors in materials data. Here, we propose a domain knowledge-assisted data anomaly detection (DKA-DAD) workflow, where materials domain knowledge is encoded as symbolic rules. Three detection models are designed for evaluating the correctness of individual descriptor value, correlation between descriptors, and similarity between samples, respectively, and one modification model is constructed for comprehensive governance. We construct 180 synthetic datasets by injecting noise into 60 structured materials datasets collected from materials ML studies, to validate its potential utility and applications. DKA-DAD achieves a 12% F1-score improvement in anomaly detection accuracy on synthetic datasets compared to purely data-driven approach and the ML models trained on materials datasets processed through DKA exhibit an average 9.6% improvement in R2 for the property prediction. Our work provides a data anomaly detecting approach under the guidance of materials domain knowledge towards accelerating materials design and discovery based on ML.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 6","pages":"Article 101066"},"PeriodicalIF":8.4,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143872608","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Ultrahigh energy storage performance via defect engineering in Sr0.7Bi0.2TiO3 lead-free relaxor ferroelectrics 通过 Sr0.7Bi0.2TiO3 无铅弛豫铁电体中的缺陷工程实现超高储能性能

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2025-04-21 DOI: 10.1016/j.jmat.2025.101065

Yutao Luo , Tianyang Zheng , Song Liu , Yunfei Liu , Yinong Lyu , Jin Luo

{"title":"Ultrahigh energy storage performance via defect engineering in Sr0.7Bi0.2TiO3 lead-free relaxor ferroelectrics","authors":"Yutao Luo , Tianyang Zheng , Song Liu , Yunfei Liu , Yinong Lyu , Jin Luo","doi":"10.1016/j.jmat.2025.101065","DOIUrl":"10.1016/j.jmat.2025.101065","url":null,"abstract":"<div><div>With the development of advanced electronic memory and the advocacy of environmental friendliness, lead-free relaxor ferroelectric capacitors with slim hysteresis loops have received great attention in high power energy storage applications. However, various emerging defects in Sr0.7Bi0.2TiO3 based relaxor ferroelectric films can result in inferior energy storage performance. In this work, Mn doping is utilized to modify the defects caused by the excessive Bi compensation in the Sr0.7Bi0.2TiO3 relaxor ferroelectric thin films. Those Mn doped Sr0.7Bi0.2TiO3 thin films exhibits significantly improved recoverable energy storage density by more than one order of magnitude with an ultrahigh energy storage density (126 J/cm3). By analyzing the change of the chemical environment and using the scanning transmission electron microscopy, we reveal these improved energy storage performances arises from the formation of defect dipoles of Mn2+ at B site with oxygen vacancies, suppressing the volume of oxygen vacancies and titanium vacancies simultaneously, and the slush-like “single domain” structure with fluctuated B-site cation displacements stabilized and confined in a single nano-sized crystal grain. This chemical modification strategy in this work can serve as a regular approach to suppress the defects and improve the energy storage performance in ferroelectric thin films with volatile elements.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 6","pages":"Article 101065"},"PeriodicalIF":8.4,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143853153","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Electrocaloric effects in ferroelectrics and multiferroics from first principles 从第一原理看铁电体和多铁电体的热效应

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2025-04-19 DOI: 10.1016/j.jmat.2025.101063

Zhijun Jiang , Xueqing Wan , Bin Xu , Jorge Íñiguez-González , Laurent Bellaiche

{"title":"Electrocaloric effects in ferroelectrics and multiferroics from first principles","authors":"Zhijun Jiang , Xueqing Wan , Bin Xu , Jorge Íñiguez-González , Laurent Bellaiche","doi":"10.1016/j.jmat.2025.101063","DOIUrl":"10.1016/j.jmat.2025.101063","url":null,"abstract":"<div><div>The electrocaloric (EC) effect characterizes the change in temperature or entropy of a material under the application of an external electric field. Ferroelectric and multiferroic materials have attracted considerable interest due to their potential for efficient solid-state refrigeration in a broad range of applications. In this review, we present recent applications of first-principles-based effective Hamiltonian, second-principles method, and spin Heisenberg model to study the EC effect in ferroelectrics, relaxor ferroelectrics, and multiferroic materials. Specifically, these methods are used to investigate the EC effect in perovskite ferroelectrics Pb(Zr0.4Ti0.6)O3, (Ba0.5Sr0.5)TiO3, PbTiO3, BaTiO3 and PbTiO3/SrTiO3 superlattices, relaxor ferroelectrics Ba(Zr, Ti)O3 and Pb(Mg, Nb)O3, as well as rare-earth-substituted BiFeO3, BiCoO3 and BiFeO3 multiferroics, and Nd-substituted BiFeO3 antiferroelectric solid solutions. Large electrocaloric responses are predicted in some of these compounds. In addition, we review the phenomenological models that can be used to analyze and understand these EC effect results.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 6","pages":"Article 101063"},"PeriodicalIF":8.4,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143849743","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Enhanced spatial charge separation and gas adsorption in Bi2WO6 facet junction for efficient visible light-excited gas detection at room temperature 增强Bi2WO6面结的空间电荷分离和气体吸附，用于室温下有效的可见光激发气体检测

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2025-04-18 DOI: 10.1016/j.jmat.2025.101062

Yan Liang , Chunbo Ru , Hua Tang , Xiaojian Zhao , Lu Tang , Shenman Yao , Yong Yang

{"title":"Enhanced spatial charge separation and gas adsorption in Bi2WO6 facet junction for efficient visible light-excited gas detection at room temperature","authors":"Yan Liang , Chunbo Ru , Hua Tang , Xiaojian Zhao , Lu Tang , Shenman Yao , Yong Yang","doi":"10.1016/j.jmat.2025.101062","DOIUrl":"10.1016/j.jmat.2025.101062","url":null,"abstract":"<div><div>Enhancing the room temperature gas sensing capabilities of semiconductor sensors through light excitation has emerged as a prominent research focus in recent years. However, challenges such as the high photo-generated charges recombination rate and poor visible light absorption of representative semiconductor gas sensing materials have posed significant issues. To address these challenges, Aurivillius type Bi2WO6 with exceptional visible light absorption was chosen as the model material to explore facet junctions in semiconductor gas sensors for the first time. The experiment successfully achieved the self-construction of facet junctions in Bi2WO6 single crystal microplates, exposing both {001} and {010} facets. It was observed that the facet junction, with an optimal facets proportion, not only controlled gas adsorption but also facilitated the efficient separation of photo-generated charges across the anisotropic facets through surface band bending and internal fields, thus enabling the efficient detection of acetic acid under visible light LED excitation at room temperature. Through first-principle calculations, in-situ infrared spectroscopy and other spectroscopic techniques, the gas sensing mechanism was systematically elucidated. This study offers new insights into enhancing the gas sensing performance of light-excited semiconductor gas sensors through facet junction design. Moreover, it significantly enriches our understanding of the microscopic-scale gas sensing mechanisms.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 6","pages":"Article 101062"},"PeriodicalIF":8.4,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143846508","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

High quality CuInP2S6 single crystal for intrinsic electric property 高品质的CuInP2S6单晶具有本征电性能

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2025-04-18 DOI: 10.1016/j.jmat.2025.101067

Changjin Guo , Yu Tan , Jiajun Zhu , Jiyang Xie , Chengding Gu , Wanbiao Hu

{"title":"High quality CuInP2S6 single crystal for intrinsic electric property","authors":"Changjin Guo , Yu Tan , Jiajun Zhu , Jiyang Xie , Chengding Gu , Wanbiao Hu","doi":"10.1016/j.jmat.2025.101067","DOIUrl":"10.1016/j.jmat.2025.101067","url":null,"abstract":"<div><div>What is the nature of the electric (dielectric/ferroelectric) properties of CuInP2S6 (CIPS)? CIPS, considered an emerging two-dimensional (2D) ferroelectric, has been well explored in various properties and applications. However, the most important and fundamental nature, i.e. dielectric/ferroelectric property, has been controversial, because high-quality CIPS samples are grossly deficient. In this work, single crystal CIPS is successfully synthesized by the chemical vapour transport method, which presents “high quality” in terms of high purity, excellent crystallinity, uniform composition, and defect-free structure etc. that are confirmed through comprehensive characterization techniques. With performing high-quality single crystal, we fully uncover the intrinsic electric properties of CIPS through accurately identifying the atomic arrangement, electron configuration, magnetic, dielectric, and ferroelectric properties that should reach a consensus on such a disputed CIPS material. These findings serve as a pivotal benchmark for a comprehensive understanding of the inherent electric characteristics of CIPS, offering valuable insights for its future modifications and applications in various applications.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 6","pages":"Article 101067"},"PeriodicalIF":8.4,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143846596","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Reduced coercive field and enhanced ferroelectric polarization of Hf0.5Zr0.5O2 film through electric-field-assisted rapid annealing 电场辅助快速退火使Hf0.5Zr0.5O2薄膜的矫顽力场减小，铁电极化增强

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2025-04-16 DOI: 10.1016/j.jmat.2025.101061

Jiachen Li , Weijin Pan , Zhengxu Zhu , Hansheng Zhu , Yuchen Wang , Shengchun Shen , Yuewei Yin , Xiaoguang Li

{"title":"Reduced coercive field and enhanced ferroelectric polarization of Hf0.5Zr0.5O2 film through electric-field-assisted rapid annealing","authors":"Jiachen Li , Weijin Pan , Zhengxu Zhu , Hansheng Zhu , Yuchen Wang , Shengchun Shen , Yuewei Yin , Xiaoguang Li","doi":"10.1016/j.jmat.2025.101061","DOIUrl":"10.1016/j.jmat.2025.101061","url":null,"abstract":"<div><div>Hafnium oxide–based ferroelectric materials emerged as promising candidates for constructing next-generation high-density memory devices due to their silicon compatibility. However, the high coercive field (Ec, typically exceeding 1.0 MV/cm) puts forward challenges to high operating voltage and limited endurance performance. To overcome these limitations, a strategy is utilized by applying an in-situ direct current electric field during rapid thermal process (RTP). This approach enables simultaneous reduction of coercive field and enhancement of ferroelectric polarization in Hf0.5Zr0.5O2 (HZO). Notably, a record-low Ec (∼0.79 MV/cm) is achieved among atomic layer deposition-grown Zr-doped HfO2 ferroelectric films, facilitating lower operation voltage, faster switching speed, and improved endurance characteristics. High-resolution transmission electron microscopy analysis reveals that the ferroelectric domains in samples through electric field assisted-RTP exhibit a relatively preferential out-of-plane orientation compared to normal RTP-treated samples, which is the underlying mechanism in reducing the coercive field and enhancing ferroelectric polarization. This study introduces a practical and effective method for optimizing the overall performance of HZO films, underscoring their potential for application in non-volatile memory technologies.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 6","pages":"Article 101061"},"PeriodicalIF":8.4,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143837305","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A new catalytic merit for prediction catalytic potential of 2D materials in LiO2 batteries: Theoretical investigation and experimental identification 预测二维材料在Li-O2电池中催化电位的新催化优点：理论研究和实验鉴定

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2025-04-16 DOI: 10.1016/j.jmat.2025.101060

Geng Cheng , Wenpei Li , Chengyan Liu , Jie Gao , Jun-Liang Chen , Jianhua Zhou , Xiaoyang Wang , Lei Miao

{"title":"A new catalytic merit for prediction catalytic potential of 2D materials in LiO2 batteries: Theoretical investigation and experimental identification","authors":"Geng Cheng , Wenpei Li , Chengyan Liu , Jie Gao , Jun-Liang Chen , Jianhua Zhou , Xiaoyang Wang , Lei Miao","doi":"10.1016/j.jmat.2025.101060","DOIUrl":"10.1016/j.jmat.2025.101060","url":null,"abstract":"<div><div>Two-dimensional (2D) materials such as metal chalcogenides have great potential as cathode catalyst materials for lithium oxygen batteries (LOBs) due to their large specific surface area and stable chemical properties. However, thus far, due to the lack of theoretical prediction methods, huge load on catalytic synthesis and performance evaluation is concerned. Herein, we reported a theoretical method for 2D metal chalcogenides as catalysts for LOBs using first principles density functional theory (DFT) calculations. We extracted key parameters that affect the overpotential, including Li–X bond energy (X represents chalcogen elements) and catalyst lattice constant, and theoretically predicted the catalytic performance. The DFT calculation results indicate that MoS2 with appropriate Li–X bond energy and lattice constant has the lowest theoretical overpotential, and its cyclic stability should be higher than other materials under the same conditions. Significantly, we experimentally validated the theoretical predictions presented above. The experimental results shows that pure MoS2 with 2H phase can stably work for more than 220 cycles at a current density of 500 mA/g, and the actual overpotential is lower than other metal chalcogenides. This work provides a swift pathway to accelerate searching high performance catalytic in LOBs.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 6","pages":"Article 101060"},"PeriodicalIF":8.4,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143837272","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0