4区材料科学

Crystals Pub Date : 2026-01-20 DOI: 10.3390/cryst16010068

Mingxuan Deng, Yang Yu, Yunhao Wang, Zhuangzhuang Ma, Linyuan Lu, Tianhao Rui, Yulin Lan, Jiajun Linghu, Nannan Han, Yiyan Li, Zhipeng Li, Haibin Zhang

{"title":"Machine-Learning-Based Screening of Perovskite Cathodes for Low-Temperature Solid Oxide Fuel Cell Operation","authors":"Mingxuan Deng, Yang Yu, Yunhao Wang, Zhuangzhuang Ma, Linyuan Lu, Tianhao Rui, Yulin Lan, Jiajun Linghu, Nannan Han, Yiyan Li, Zhipeng Li, Haibin Zhang","doi":"10.3390/cryst16010068","DOIUrl":"https://doi.org/10.3390/cryst16010068","url":null,"abstract":"The discovery of cathode materials that simultaneously exhibit high oxygen-reduction activity, robust stability, and low cost is pivotal to moving solid oxide fuel cells (SOFCs) from the laboratory into commercial deployment. To address this challenge, we compile the largest perovskite dataset to date parameterized by the oxygen tracer surface exchange coefficient (k*). Using only readily obtainable elemental and structural descriptors, we develop machine-learning models that surpass existing approaches in both accuracy and computational efficiency. Specifically, by integrating Mahalanobis-distance-based applicability-domain analysis with random forest-enhanced property descriptors and support vector regression, we high-throughput-screen 1.3 million ABO3 compositions and curate a candidate list that balances thermodynamic stability, cost, and oxygen-reduction activity. Beyond prediction accuracy, SHAP interpretation reveals strong physical correlations between the enhanced descriptors and k*, highlighting the coefficient of thermal expansion, O p-band center, and A-site ionic radius as the dominant factors governing oxygen exchange kinetics. Finally, we identify 209 promising perovskite cathodes predicted to outperform LSC in the low-temperature regime, offering promising directions for experimental realization of practical low-temperature SOFCs.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"16 1","pages":"68-68"},"PeriodicalIF":0.0,"publicationDate":"2026-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.mdpi.com/2073-4352/16/1/68/pdf?version=1768903463","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147918211","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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: 1

Electrodeposition and Corrosion Resistance of Ni-Mo Alloy Coating: Effect of Electroplating Bath pH Values Ni-Mo合金镀层的电沉积及耐蚀性：镀液pH值的影响

4区材料科学

Crystals Pub Date : 2026-01-11 DOI: 10.3390/cryst16010051

Xi Shi, Shiyuan Zhu, Qiongyu Zhou, Bo Liang, Jun Li, Guangji Li, Longquan Chen, Peijun Xu

{"title":"Electrodeposition and Corrosion Resistance of Ni-Mo Alloy Coating: Effect of Electroplating Bath pH Values","authors":"Xi Shi, Shiyuan Zhu, Qiongyu Zhou, Bo Liang, Jun Li, Guangji Li, Longquan Chen, Peijun Xu","doi":"10.3390/cryst16010051","DOIUrl":"https://doi.org/10.3390/cryst16010051","url":null,"abstract":"Ni-Mo alloy coating has shown exciting potential as a candidate to replace chromium coating. In this paper, Ni-Mo alloy coatings were successfully electrodeposited from a citrate/ammonia bath, and the effect of the bath pH values over a wide range (4–10) on the characteristics and corrosion resistance of Ni-Mo alloy coating was studied in detail. Results show that all the deposited Ni-Mo alloy coatings consist of a crystalline solid-solution Ni(Mo) fcc structure. An increase in bath pH values could facilitate the deposition of Mo, thereby increasing the Mo content and decreasing the crystallite size of Ni-Mo alloy coatings. However, there are subtle gaps between the coarse grains on the surface of the Ni-Mo alloy coating deposited at pH 10. These subtle gaps tend to form between the coarse grains on the surface of the electrodeposited Ni-Mo alloy coating because of the relatively high Mo content, refined grains, and appropriate morphology. The Ni-Mo alloy coating deposited at pH 9 exhibits optimal corrosion resistance, attributed to its lowest corrosion current density icorr (7.31 × 10−6 A cm−2), the strongest polarization resistance (11.13 kΩ·cm−2), and impedance value, which are mainly contributed to by the coating resistance and charge-transfer resistance.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"16 1","pages":"51-51"},"PeriodicalIF":0.0,"publicationDate":"2026-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.mdpi.com/2073-4352/16/1/51/pdf?version=1768138529","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147919455","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Enhancing the Electric Field-Induced Response of Graphene with Metal Oxides: Experimental and DFT Study 金属氧化物增强石墨烯的电场致响应：实验和DFT研究

4区材料科学

Crystals Pub Date : 2025-12-18 DOI: 10.3390/cryst15121064

Yuxing Lei, Bo Li, Mengyao Zhu, Jiao Sun, Haitao Yang

引用次数: 0

Experiments and Simulations for Reactive Crystallization of Li3PO4 from Low Concentration Li-Rich Brine 低浓度富锂卤水反应结晶Li3PO4的实验与模拟

4区材料科学

Crystals Pub Date : 2025-12-08 DOI: 10.3390/cryst15121045

Jie Fan, Wanxia Ma, Xiaoxiang He, Guowang Xu, Zheng‐Hua He, Cun Zhu, Yuqi Shi, Bo Li, Xiaolong Deng

{"title":"Experiments and Simulations for Reactive Crystallization of Li3PO4 from Low Concentration Li-Rich Brine","authors":"Jie Fan, Wanxia Ma, Xiaoxiang He, Guowang Xu, Zheng‐Hua He, Cun Zhu, Yuqi Shi, Bo Li, Xiaolong Deng","doi":"10.3390/cryst15121045","DOIUrl":"https://doi.org/10.3390/cryst15121045","url":null,"abstract":"Li3PO4 is an ideal precursor for synthesizing high-performance LiFePO4, as it simultaneously provides lithium and phosphorus sources. Extremely low solubility of Li3PO4 enables efficient lithium recovery from low-concentration Li-rich brine by reactive crystallization. A focused beam reflectance measurement (FBRM) system was employed to monitor the key optimization parameters for Li3PO4 crystallization, supersolubility, and metastable zone widths (MSZWs). The optimized process parameters were determined by systematically investigating the effects of operating conditions. Additionally, prediction of supersolubility and MSZWs was accomplished with theoretical models. Results demonstrate that both supersolubility and MSZWs exhibit a pronounced negative correlation with temperature. Supersolubility decreased sharply when LiCl concentration exceeded 5 mol·L−1 or Na3PO4 concentration surpassed 0.8 mol·L−1. Conversely, it increased exponentially with Na3PO4 feeding rate. The effect of impurity (NaCl/KCl) was non-monotonic, initially increasing and then decreasing supersolubility and MSZWs. Among these, Na2B4O7 most significantly enhanced both parameters, followed by Na2SO4. The supersolubility data were well-fitted by an empirical equation (R2 > 0.99). For MSZWs prediction, the self-consistent Nývlt-like model (R2 > 0.9883) and the modified Sangwal’s model (R2 > 0.994) achieved superior performance. Collectively, these findings establish a theoretical basis for optimizing lithium recovery via Li3PO4 crystallization, facilitating more efficient and sustainable production of high-purity lithium products.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"15 12","pages":"1045-1045"},"PeriodicalIF":0.0,"publicationDate":"2025-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.mdpi.com/2073-4352/15/12/1045/pdf?version=1765204321","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147333936","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Comparative Analysis of Physicochemical Properties for Three Crystal Forms of Cordycepin and Their Interconversion Relationship 虫草素三种晶型的理化性质及相互转化关系的比较分析

4区材料科学

Crystals Pub Date : 2025-12-06 DOI: 10.3390/cryst15121043

Wenbo Li, Shushu Li, Qingshi Wen, Xiaohan Zhang, Kelly Zhang, Chenglun Tang, Fengxia Zou, Keke Zhang, Pengfei Jiao, Pengpeng Yang

{"title":"Comparative Analysis of Physicochemical Properties for Three Crystal Forms of Cordycepin and Their Interconversion Relationship","authors":"Wenbo Li, Shushu Li, Qingshi Wen, Xiaohan Zhang, Kelly Zhang, Chenglun Tang, Fengxia Zou, Keke Zhang, Pengfei Jiao, Pengpeng Yang","doi":"10.3390/cryst15121043","DOIUrl":"https://doi.org/10.3390/cryst15121043","url":null,"abstract":"Cordycepin (3′-deoxyadenosine, 3′-dA), the flagship nucleoside antibiotic from Cordyceps militaris, exerts potent anti-inflammatory, antimicrobial, and antitumor activity but is rapidly inactivated by human adenosine deaminase (ADA). While prodrugs, ADA inhibitors, and nanocarriers have been pursued to prolong its half-life, the influence of solid form on delivery performance remains unexplored. Here, three polymorphs—anhydrate-I (flake-like), anhydrate-II (rod-like), and a previously unreported monohydrate (fibrillar)—were prepared, characterized (PXRD, TG-DSC, FTIR), and subjected to equilibrium solubility, slurry-conversion, and humidity-sorption mapping. The monohydrate dehydrates at 144 °C and sequentially transforms to anhydrate-I → anhydrate-II (ΔH = −127.5 J g−1), establishing a monotropic relationship between the two anhydrous forms. Solubility displays a bell-shaped profile versus water activity: the monohydrate is stable above aw 0.8, whereas anhydrate-II predominates below aw 0.2. In model immediate-release tablets, anhydrate-II achieves complete dissolution within 10 min, whereas the monohydrate sustains release for 30 min. Hygroscopicity tests show the monohydrate absorbs <6% water up to 75% RH without structural change, whereas anhydrate-I converts to the monohydrate above 63% RH. The quantitative humidity–crystal form–performance correlations provide a rational platform for crystal form selection and the design of stable, efficacious cordycepin solid dosage forms.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"15 12","pages":"1043-1043"},"PeriodicalIF":0.0,"publicationDate":"2025-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147905298","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Recent Advances in MoS2-Based Nanocomposites: Synthesis, Structural Features, and Electrochemical Applications 二硫化钼基纳米复合材料的合成、结构特征及电化学应用研究进展

4区材料科学

Crystals Pub Date : 2025-12-04 DOI: 10.3390/cryst15121037

Gaukhar Omashova, Aidyn Tussupzhanov, Sherzod Ramankulov, K. Katpaeva, Dilnoza Baltabaeyeva, Nurken Mussakhan, Berik Kaldar

{"title":"Recent Advances in MoS2-Based Nanocomposites: Synthesis, Structural Features, and Electrochemical Applications","authors":"Gaukhar Omashova, Aidyn Tussupzhanov, Sherzod Ramankulov, K. Katpaeva, Dilnoza Baltabaeyeva, Nurken Mussakhan, Berik Kaldar","doi":"10.3390/cryst15121037","DOIUrl":"https://doi.org/10.3390/cryst15121037","url":null,"abstract":"This article presents a review of current research on the use of molybdenum disulfide (MoS2) and its composites as promising materials for energy storage systems and functional coatings. Various MoS2 morphologies, including nanoflowers, nanoplatelets, and nanorods, are considered, as well as their effects on electrochemical properties and specific capacity. Particular attention is paid to strategies for modifying MoS2 using carbon nanomaterials (graphene, carbon nanotubes, porous carbon) and conductive polymers, which improve electrical conductivity, structural stability, and durability of electrodes. The important role of chemical vapor deposition (CVD), which allows the formation of uniform coatings with high purity, controlled thickness, and improved performance characteristics, is noted. A comparative analysis of advances in the application of MoS2 in sodium-ion batteries, supercapacitors, and microwave absorbers is provided. It has been shown that the synergy of MoS2 with carbon and polymer components, as well as the use of advanced deposition technologies, including CVD, opens new prospects for the development of low-cost, stable, and highly efficient energy storage devices.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"15 12","pages":"1037-1037"},"PeriodicalIF":0.0,"publicationDate":"2025-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147898092","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Halogens On, H-Bonds Off—Insights into Structure Control of Dihalogenated Imidazole Derivatives 卤素上，氢键下-二卤咪唑衍生物的结构控制研究

4区材料科学

Crystals Pub Date : 2025-11-20 DOI: 10.3390/cryst15111000

Luca Mensing, Marcus Layh, Marian Hebenbrock

引用次数: 0

A Novel Energetic Nitroform Salt Derived from Bis-(Triazolyl)-Furoxan 由双-（三唑基）-呋喃嘧啶衍生的新型高能硝基盐

4区材料科学

Crystals Pub Date : 2025-11-06 DOI: 10.3390/cryst15110960

Fawei Wang, Jiapeng Wang, Jiapeng Wang, Zi-hu Wang, Jianhua Wang, Jianhua Wang, Yucun Liu

{"title":"A Novel Energetic Nitroform Salt Derived from Bis-(Triazolyl)-Furoxan","authors":"Fawei Wang, Jiapeng Wang, Jiapeng Wang, Zi-hu Wang, Jianhua Wang, Jianhua Wang, Yucun Liu","doi":"10.3390/cryst15110960","DOIUrl":"https://doi.org/10.3390/cryst15110960","url":null,"abstract":"This study presents the synthesis and comprehensive characterization of a novel nitroform salt, bis(2-methyl-3-amino-1,2,4-triazolyl)furoxan trinitromethanide (compound 2), derived from the molecular scaffold of bis-(2-methyl-3-amino-1,2,4-triazolyl)-furoxan (compound 1). The incorporation of the nitroform anion significantly enhances the energetic performance while maintaining moderate stability. Single-crystal X-ray diffraction analysis revealed that compound 2 crystallizes in the orthorhombic space group P212121 with a density of 1.712 g·cm−3. Although its crystal packing adopts a less optimal zigzag-type mixed stacking mode and exhibits uneven electrostatic potential distribution, an extensive intramolecular hydrogen-bonding network contributes to its structural stability, as evidenced by a thermal decomposition temperature of 141 °C and impact sensitivity of 17 J. Detonation parameters calculated using EXPLO5 software demonstrate superior performance (detonation velocity = 8271 m·s−1, detonation pressure = 26.9 GPa) compared to TNT and close proximity to RDX, coupled with markedly improved mechanical stability over both RDX and HMX. Hirshfeld surface and electrostatic potential analyses further elucidate the relationship between molecular structure and sensitivity, highlighting the critical role of hydrogen bonding in moderating mechanical sensitivity despite high energy content. These results underscore the potential of nitroform functionalization for designing advanced energetic materials with balanced performance and safety.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"15 11","pages":"960-960"},"PeriodicalIF":0.0,"publicationDate":"2025-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.mdpi.com/2073-4352/15/11/960/pdf?version=1762437402","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147906277","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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: 1

Preparation of High-Purity Potassium Chloride Crystal Particles in an Octadecylamine Hydrochloride–Water System: The Correlation Between Morphology and Purity 在十八胺-水体系中制备高纯氯化钾晶体颗粒：形态与纯度的关系

4区材料科学

Crystals Pub Date : 2025-11-05 DOI: 10.3390/cryst15110958

Yuchun Ren, Leo C. Song, Mingyang Chen, Hai‐Tao Feng, Mingxuan Li, Jiaoyu Peng

{"title":"Preparation of High-Purity Potassium Chloride Crystal Particles in an Octadecylamine Hydrochloride–Water System: The Correlation Between Morphology and Purity","authors":"Yuchun Ren, Leo C. Song, Mingyang Chen, Hai‐Tao Feng, Mingxuan Li, Jiaoyu Peng","doi":"10.3390/cryst15110958","DOIUrl":"https://doi.org/10.3390/cryst15110958","url":null,"abstract":"In salt lake KCl cold decomposition–direct flotation for K-Na separation, octadecylamine hydrochloride (ODA-H) acts as a collector, reducing product purity and limiting high-end applications of salt lake KCl. To study KCl purification mechanisms and optimize crystal properties, this study investigates ODA-H aqueous systems. By regulating the cooling rate, stirring rate, and ODA-H concentration, the crystallization purification of KCl and precise control of its morphology were achieved, ultimately yielding three typical crystal morphologies: cubic, spherical, and ellipsoidal. Of the three crystal morphologies, spherical crystals have the best flowability but lowest purity. Ellipsoidal crystals have better flowability than cubic ones: their purity exceeds that of cubic crystals before washing but falls below it after washing. Cubic crystals, with poorer flowability, reach the highest purity post-washing. This study provides a theoretical basis for enhancing purity via crystal morphology regulation and industrial-scale purification of salt lake KCl.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"15 11","pages":"958-958"},"PeriodicalIF":0.0,"publicationDate":"2025-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.mdpi.com/2073-4352/15/11/958/pdf?version=1762351338","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147332855","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

The Crystallography of Enzymes: A Retrospective and Beyond. 酶的晶体学：回顾和超越。

IF 2.9 4区材料科学

Crystals Pub Date : 2025-11-01 Epub Date: 2025-11-08 DOI: 10.3390/cryst15110966

Tianyi Huang, Jannat Khan, Sheryar Lakhani, Albert Li, Aditya Vyas, Julia Hunt, Sara Andrea Espinosa Garcia, Bo Liang

{"title":"The Crystallography of Enzymes: A Retrospective and Beyond.","authors":"Tianyi Huang, Jannat Khan, Sheryar Lakhani, Albert Li, Aditya Vyas, Julia Hunt, Sara Andrea Espinosa Garcia, Bo Liang","doi":"10.3390/cryst15110966","DOIUrl":"10.3390/cryst15110966","url":null,"abstract":"<p><p>Crystallography plays a crucial role in understanding the functions of macromolecules by determining their three-dimensional structures at the atomic level. This review outlines the history of crystallization, explains the principles of crystallization, and provides a comprehensive retrospective on the role of crystallography in enzymology, with a particular focus on the seven Enzyme Commission (EC) classes. For each class, we highlight representative enzymes and the specific mechanistic insights enabled by crystal structures, oxidoreductases (the \"yellow enzyme\" lineage), transferases (phosphotransferase systems), hydrolases (RNase III and chymotrypsin), lyases (fumarase), isomerases (pseudouridine synthases), ligases (E3 ubiquitin ligases), and translocases (ATP synthase), emphasizing cofactor usage, conformational change, regulation, and implications for disease and drug discovery. We also compile EC-wide statistics from the Protein Data Bank (PDB) to quantify structural coverage. The limitations and challenges of current crystallization techniques are addressed, along with alternative experimental methods for structural elucidation. In addition, emerging computational tools and biomolecular design are also discussed. By reviewing the trajectory of enzymology and crystallography, we demonstrated their profound impact on biochemistry and therapeutic discovery.</p>","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"15 11","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13341174/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148403834","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Crystals最新文献