CrystEngComm最新文献

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-07-17 DOI: 10.1039/D5CE00525F

Gianfranco Ulian, Francesca Ranellucci and Giovanni Valdrè

{"title":"Cross-correlated experimental and theoretical characterisation of orpiment As2S3, a potential material for new advanced technological applications†","authors":"Gianfranco Ulian, Francesca Ranellucci and Giovanni Valdrè","doi":"10.1039/D5CE00525F","DOIUrl":"https://doi.org/10.1039/D5CE00525F","url":null,"abstract":"In the ever-growing search for new materials in optical, electronic and photovoltaic applications, chalcogenides, such as amorphous diarsenic trisulfide (As2S3), are being deeply investigated. However, very few and incomplete data are available on crystalline As2S3 (space group P21/n), known as mineral orpiment. In the present work, several experimental techniques were employed to analyse the crystal structure, morphology, chemical composition and vibrational properties of the bulk and mechanically cleaved (010) orpiment surface. Also, cross-correlated atomic-scale ab initio simulations corroborated and explained the new experimental data. Orpiment showed a semiconducting behaviour, with an indirect band gap of 2.44 eV and an optical Γ–Γ gap of 2.63 eV, which agrees with previous optical-absorption edge measurements. Furthermore, the complete stiffness tensor and the phonon band structure were reported for the first time. All these quantities are of utmost importance for devising new possible applications of crystalline orpiment in the technological and materials science fields.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 30","pages":" 5126-5139"},"PeriodicalIF":2.6,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ce/d5ce00525f?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144714643","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Multistage pore structure in Bi2Te3/SiC composites: achieving lower thermal conductivity and enhanced thermoelectric Performance† Bi2Te3/SiC复合材料的多级孔隙结构：实现更低的导热系数和增强的热电性能

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-07-16 DOI: 10.1039/D5CE00519A

Oju Kwon, Minsu Kim, Jaeyeon Kim, Jaekyung Lee, Subin Lee, Jaeho Lee and Jooheon Kim

{"title":"Multistage pore structure in Bi2Te3/SiC composites: achieving lower thermal conductivity and enhanced thermoelectric Performance†","authors":"Oju Kwon, Minsu Kim, Jaeyeon Kim, Jaekyung Lee, Subin Lee, Jaeho Lee and Jooheon Kim","doi":"10.1039/D5CE00519A","DOIUrl":"https://doi.org/10.1039/D5CE00519A","url":null,"abstract":"This study presents a novel approach to enhancing thermoelectric performance by developing Bi2Te3/SiC composites with a multistage pore structure aimed at reducing thermal conductivity. The composites were synthesized using a combination of hydroxylation, silane functionalization, and CTAB surface modification to ensure improved interfacial interactions and a well-dispersed composite structure. The introduction of a multistage pore network resulted in enhanced phonon scattering, leading to a significant reduction in thermal conductivity to 0.19 W m−1 K−1. Consequently, the figure of merit (ZT) reached a remarkable value of 0.53 at 300 K, showcasing the effectiveness of multistage pore engineering in balancing phonon suppression and electrical transport. These findings indicate that the multistage pore structures and surface-functionalization techniques are an effective strategy for enhancing thermoelectric materials by optimizing phonon scattering and charge transport.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 30","pages":" 5173-5183"},"PeriodicalIF":2.6,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144714647","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

AlN/Ti2CO2 van der Waals heterostructure: a direct Z-scheme photocatalyst for efficient photocatalytic water splitting† AlN/Ti2CO2 van der Waals异质结构：用于高效光催化水分解的直接z型光催化剂

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-07-11 DOI: 10.1039/D5CE00549C

Yanfei Li, Zhi Xiao, Wen Qiao, Ru Bai, Tiejun Zhou and Shiming Yan

{"title":"AlN/Ti2CO2 van der Waals heterostructure: a direct Z-scheme photocatalyst for efficient photocatalytic water splitting†","authors":"Yanfei Li, Zhi Xiao, Wen Qiao, Ru Bai, Tiejun Zhou and Shiming Yan","doi":"10.1039/D5CE00549C","DOIUrl":"https://doi.org/10.1039/D5CE00549C","url":null,"abstract":"This study proposes a direct Z-scheme AlN/Ti2CO2 van der Waals (VdWs) heterostructure for efficient photocatalytic water splitting. Through first-principles calculations, we systematically investigated the structural stability, electronic properties, carrier dynamics, and photocatalytic performance of the AlN/Ti2CO2 van der Waals heterostructure. The electronic structure calculations indicate that the heterostructure has a type-II alignment and exhibits high carrier mobilities. The built-in electric field at the interface facilitates Z-scheme charge transfer, preserving high redox potentials for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). The free energy calculation indicates that the AlN/Ti2CO2 heterostructure has high activity for overall water splitting. The heterostructure achieves broad visible-light absorption with significantly improved coefficients compared to individual monolayers. Strain engineering can be employed to modulate the bandgap, band edge positions and light absorption, thereby optimizing the photocatalytic water-splitting performance of the heterostructure. These findings highlight the AlN/Ti2CO2 heterostructure as a promising, tunable photocatalyst for solar-driven water splitting, offering a framework for designing high-efficiency, low-carbon hydrogen production systems.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 30","pages":" 5193-5203"},"PeriodicalIF":2.6,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144714649","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

3D ED for the localization of cations in potassium exchanged and partially dehydrated nano Y zeolite† 钾交换和部分脱水纳米Y沸石†中阳离子定位的三维能谱分析

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-07-10 DOI: 10.1039/D5CE00520E

Yacine Malik Chaib Draa, Taylan Örs, Irena Deroche, Catherine Dejoie and Jean-Louis Paillaud

引用次数: 0

Co-crystals built from macrocycles with pyromellitic diimides and naphthalene derivatives: transformation of a binary co-crystal solvate to a solvate through solvent exchange† 由大环与焦二酰二亚胺和萘衍生物构建的共晶：通过溶剂交换将二元共晶溶剂化物转化为溶剂化物†

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-07-10 DOI: 10.1039/D5CE00462D

Masahide Tominaga, Ryusei Kamada, Tadashi Hyodo and Kentaro Yamaguchi

引用次数: 0

A simple low-temperature synthesis of fluorescent boron quantum dots for versatile applications† 一个简单的低温合成荧光硼量子点的多功能应用†

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-07-10 DOI: 10.1039/D5CE00616C

Shutao Li, Pengyi Ma, Jinping Song, Xiaoting Guo, Jianhua Xue and Qi Ma

{"title":"A simple low-temperature synthesis of fluorescent boron quantum dots for versatile applications†","authors":"Shutao Li, Pengyi Ma, Jinping Song, Xiaoting Guo, Jianhua Xue and Qi Ma","doi":"10.1039/D5CE00616C","DOIUrl":"https://doi.org/10.1039/D5CE00616C","url":null,"abstract":"It is the first time to report the synthesis of small-molecule passivated boron quantum dots (BQDs) through a bottom-up strategy using L-cysteine (L-Cys) as a passivation agent and ammonium pentaborate tetrahydrate and boric acid as boron sources under a low reaction temperature of 100 °C. The morphology and surface structure of the prepared BQDs were characterized in detail using high-resolution transmission electron microscopy, X-ray photoelectron spectroscopy, Fourier-transform infrared spectroscopy, and X-ray diffraction. The as-obtained BQDs emitted blue fluorescence with a quantum yield of 1.14%, and the particle sizes are mainly distributed between 1.5 nm and 3.5 nm. Stability research results demonstrated that BQDs possess high stability performance. The findings revealed that BQDs could be used as a fluorescence nanoprobe for developing a fluorescence “turn-off/turn-on” sensing platform to detect the drug molecule sulfasalazine (SSZ) and Pb2+. The proposed sensor indicates high sensitivity and selectivity towards SSZ, and the linear response range is 1–100 μmol L−1 with a detection limit of 0.9 μmol L−1. The quenched fluorescence could be recovered by Pb2+ in the range of 40–180 μmol L−1 with a detection limit of 39.7 μmol L−1. The proposed “turn off-turn on” sensor gives satisfactory results for practical sample analysis. Meanwhile, the thermodynamic data were estimated, and the corresponding quenching mechanisms were also discussed in detail. Moreover, BQDs had low cytotoxicity, which presented a potential application in cell imaging. They can also be used in the construction of LED and fluorescent film.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 30","pages":" 5152-5161"},"PeriodicalIF":2.6,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144714645","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Retraction: The behavior of Ni nanotubes under the influence of environments with different acidities 缩回：镍纳米管在不同酸度环境影响下的行为

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-07-10 DOI: 10.1039/D5CE90099A

Maksim D. Kutuzau, Egor Yu. Kaniukov, Elena E. Shumskaya, Victoria D. Bundyukova, Gulnar R. Kalkabay, Maxim V. Zdorovets, Daryn B. Borgekov and Artem L. Kozlovskiy

引用次数: 0

Hierarchy and cooperativity between π-type halogen bonds and aromatic carboxylic acid dimers in co-crystal formation† 共晶形成中π型卤素键与芳香族羧酸二聚体的层次性与协同性

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-07-04 DOI: 10.1039/D5CE00551E

Emmett H. Feld, Eric Bosch, Daniel K. Unruh, Herman R. Krueger and Ryan H. Groeneman

引用次数: 0

Constructing insensitive heat-resistant energetic materials via hydrazo bridge mediated resonance-assisted hydrogen bonds† 利用偶联桥介导的共振辅助氢键构建不敏感耐热含能材料

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-07-01 DOI: 10.1039/D5CE00494B

Xing Zhang, Linhu Pan, Min Li, Jianquan Jing, Honglei Xia and Qinghua Zhang

{"title":"Constructing insensitive heat-resistant energetic materials via hydrazo bridge mediated resonance-assisted hydrogen bonds†","authors":"Xing Zhang, Linhu Pan, Min Li, Jianquan Jing, Honglei Xia and Qinghua Zhang","doi":"10.1039/D5CE00494B","DOIUrl":"https://doi.org/10.1039/D5CE00494B","url":null,"abstract":"Constructing heat-resistant explosives (Td > 350 °C) has become an important direction in the field of energetic materials. Herein, a new heat-resistant energetic compound, 6,6′-(hydrazine-1,2-diyl)bis(8-nitro-[1,2,4]triazolo[4,3-b]pyridazine-3,7-diamine), namely HDP, was designed and synthesized based on the combined strategies of the hydrazo bridge and resonance-assisted hydrogen bonds (RAHBs). HDP exhibits a striking peak thermal decomposition temperature (Td = 374.6 °C), which is more outstanding than that of the recently reported hydrazo bridge heat-resistant molecules and even higher than that of the widely used heat-resistant explosives HNS (Td = 349 °C), TATB (Td = 360 °C), and PYX (Td = 377 °C). Moreover, HDP exhibits good mechanical sensitivities (IS = 40 J, FS = 360 N). Theoretical calculations reveal that stronger RAHBs are conducive to the high planarity of molecules and strong interactions in crystals. These findings indicate that the hydrazo bridge mediated RAHBs are an effective strategy to enhance thermal stability and to reduce sensitivity.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 29","pages":" 5021-5029"},"PeriodicalIF":2.6,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144671913","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

H/F replacement in secondary alcohols of sydnones as examples of isostructural OH⋯OC hydrogen bonded dimer structures† 作为同构OH， OC氢键二聚体结构†的例子，在双酮仲醇中的H/F置换

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-06-30 DOI: 10.1039/D5CE00492F

Florea Dumitrascu, Marcel Mirel Popa, Sergiu Shova, Isabela C. Man, Constantin Draghici and Mino R. Caira

{"title":"H/F replacement in secondary alcohols of sydnones as examples of isostructural OH⋯OC hydrogen bonded dimer structures†","authors":"Florea Dumitrascu, Marcel Mirel Popa, Sergiu Shova, Isabela C. Man, Constantin Draghici and Mino R. Caira","doi":"10.1039/D5CE00492F","DOIUrl":"https://doi.org/10.1039/D5CE00492F","url":null,"abstract":"Two new crystal structures of 4-acetyl-3-aryl-sydnones and their corresponding secondary alcohols obtained by hydrogenation of the acetyl ketone group were obtained and investigated by single-crystal X-ray diffraction, Hirshfeld analysis and DFT. Rather scarce in the CCDC database, 4-acetyl-3-aryl-sydnones presented interesting crystal features and by replacing the C<img>O group with a secondary O–H group, two new isostructural compounds were obtained revealing H/F isosteric replacement and strong O–H⋯O<img>C (sydnone) dimers, as well as attractive anti-parallel sydnone⋯sydnone electrostatic interactions directing the molecular packing. The OH⋯O<img>C hydrogen bonds detected previously by IR spectroscopy were confirmed by X-ray diffraction analysis. By changing the position of the secondary alcohol, from the sydnone ring to the para position of the phenyl ring, infinite OH⋯O<img>C driven arrays are obtained instead of dimers. DFT calculations were employed to investigate the H-bonded dimers and find reliable evidence of isostructurality by H/F replacement.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 30","pages":" 5162-5172"},"PeriodicalIF":2.6,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144714646","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0