CrystEngCommPub Date : 2026-05-23DOI: 10.1039/D6CE00305B
Weihuang Lin, Ying Yang, Zhaozhe Chen, Si Xiao and Weijia Wang
{"title":"Charge transport regulation in Cu1.94S–ZnS–Co9S8 heterostructures via band alignment engineering for photocatalytic hydrogen evolution","authors":"Weihuang Lin, Ying Yang, Zhaozhe Chen, Si Xiao and Weijia Wang","doi":"10.1039/D6CE00305B","DOIUrl":"https://doi.org/10.1039/D6CE00305B","url":null,"abstract":"<p >A facile sequential cation exchange reaction approach to synthesise two types of ternary sulphide NHs with comparable bulk composition, crystal structure, particle size and interfacial quality, but inverted component sequences of Cu<small><sub>1.94</sub></small>S–ZnS–Co<small><sub>9</sub></small>S<small><sub>8</sub></small> (CZC) and Cu<small><sub>1.94</sub></small>S–Co<small><sub>9</sub></small>S<small><sub>8</sub></small>–ZnS (CCZ) was reported. Femtosecond transient absorption spectroscopy revealed that the ZnS/Co<small><sub>9</sub></small>S<small><sub>8</sub></small> interface enables efficient charge transfer (<em>τ</em><small><sub>3</sub></small> = 46.49 ps) in CZC, whereas the same interface hinders efficient charge migration and leads to severe non-radiative recombination in CCZ. This difference in charge transport behaviour results in a higher hydrogen evolution rate for CZC. Furthermore, extending this strategy to larger-sized rod-shaped CZC NHs achieves a high hydrogen evolution rate of 1047.2 μmol g<small><sup>−1</sup></small> h<small><sup>−1</sup></small> with improved structural stability.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 24","pages":" 3752-3761"},"PeriodicalIF":2.4,"publicationDate":"2026-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148285378","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}
CrystEngCommPub Date : 2026-05-21DOI: 10.1039/D6CE00188B
Jing Yang, Yuxi Gao, Qingli Zhang, Mingliang Yang, Yi He, Ruixian Wang, Renqin Dou, Guihui Sun and Qi Zhang
{"title":"Microscopic structure, thermophysical properties and crystal-growth simulations of Er:YAG melts","authors":"Jing Yang, Yuxi Gao, Qingli Zhang, Mingliang Yang, Yi He, Ruixian Wang, Renqin Dou, Guihui Sun and Qi Zhang","doi":"10.1039/D6CE00188B","DOIUrl":"https://doi.org/10.1039/D6CE00188B","url":null,"abstract":"<p >Er<small><sup>3+</sup></small>-doped yttrium aluminium garnet (Er:YAG) is a vital gain medium for 2.9 μm lasers. Understanding its melt properties and structure is essential for elucidating crystal-growth mechanisms and guiding process design. We measured the density, viscosity, and surface tension of 20 at% Er:YAG melt using aerodynamic levitation, established temperature dependences, and validated the results through molecular dynamics (MD) simulations. Furthermore, we build MD models of 20 at% and 50 at% Er:YAG melts in LAMMPS and compute radial distribution functions and coordination numbers for Y, Er and Al. The results show that the mean bond length remains nearly constant at high temperature, whereas the local structure becomes progressively more disordered with increasing temperature, confirming temperature as a key control parameter for short-range order. We also find that Er<small><sup>3+</sup></small> can readily substitute for Y<small><sup>3+</sup></small> in the melt, which helps explain the observed temperature dependences of the macroscopic density and viscosity. Finally, using the measured density, viscosity and surface tension, we develop a two-dimensional axisymmetric steady-state model to systematically analyse how the rotation rate, pulling rate and insulation-structure parameters (thickness, height and aperture) affect the temperature field, flow field and the shape of the solid–liquid interface. Simulations indicate that using Er:YAG-specific parameters, rather than YAG data, leads to markedly different flow patterns and interface morphologies under varying growth conditions. This difference implies that substituting YAG parameters for Er:YAG can introduce substantial errors in growth simulations, underscoring the importance of measuring high-temperature properties of Er-doped YAG melts for accurate modelling of crystal growth. Under the optimised conditions suggested by the simulations, we grow a 20 at% Er:YAG single crystal with dimensions of 80 mm × 100 mm.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 23","pages":" 3649-3665"},"PeriodicalIF":2.6,"publicationDate":"2026-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148247653","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}
CrystEngCommPub Date : 2026-05-20DOI: 10.1039/D6CE00378H
Zhao-Peng Qi and Ji-Min Yang
{"title":"Controlled synthesis of porous nano-/micro-sized metal–organic frameworks with superior capacity and selectivity for dye adsorption from aqueous solution","authors":"Zhao-Peng Qi and Ji-Min Yang","doi":"10.1039/D6CE00378H","DOIUrl":"https://doi.org/10.1039/D6CE00378H","url":null,"abstract":"<p >Porous nano-/micro-sized metal–organic frameworks (NMOFs) were easily fabricated using a direct precipitation method at room temperature. The tetragonal bipyramidal-shaped NMOF <strong>1b</strong> had a larger Brunauer–Emmett–Teller surface area (2992 m<small><sup>2</sup></small> g<small><sup>−1</sup></small>) than the pancake-shaped NMOF <strong>1a</strong> (923 m<small><sup>2</sup></small> g<small><sup>−1</sup></small>). Meanwhile, dye adsorption results indicated that NMOF <strong>1b</strong> exhibited superior adsorption capacity (738 mg g<small><sup>−1</sup></small>), outstanding adsorption speed, and high adsorption selectivity for methylene blue in the presence of methyl orange and acid chrome blue K dyes. Therefore, NMOF <strong>1b</strong> may be a promising candidate for the removal of organic dyes from aqueous solutions.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 22","pages":" 3435-3442"},"PeriodicalIF":2.6,"publicationDate":"2026-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148193680","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}
{"title":"Two- and three-dimensional nickel(ii) and copper(ii) metal–organic frameworks based on 1H-pyrazole-4-carboxylate","authors":"Shin-ichiro Takeshi, Liangcheng Lyu, Akane Hase, Nagito Haga, Rina Takano, Takayuki Ishida and Tamizo Kogane","doi":"10.1039/D6CE00199H","DOIUrl":"https://doi.org/10.1039/D6CE00199H","url":null,"abstract":"<p >The stoichiometric reactions of 1<em>H</em>-pyrazole-4-carboxylic acid (Hpzca) with nickel(<small>II</small>) or copper(<small>II</small>) acetate hydrates and pyrazole (Hpz) under ambient conditions (aqueous methanol or water) or solvothermal conditions (2-propanol) afforded two-dimensional coordination polymers, [M(pzca)<small><sub>2</sub></small>(Hpz)<small><sub>2</sub></small>]<small><sub><em>n</em></sub></small> (M = Ni (<strong>1</strong>), Cu (<strong>2</strong>)). The carboxylic acid group of Hpzca is deprotonated, and the resulting pzca<small><sup>−</sup></small> ligand acts as a μ<small><sub>2</sub></small>-κ<small><sup>1</sup></small>O:κ<small><sup>1</sup></small>N bridge. In the absence of the Hpz capping ligand, a three-dimensional coordination polymer, [Cu(pzca)<small><sub>2</sub></small>]<small><sub><em>n</em></sub></small> (<strong>3</strong>), was obtained. One pzca<small><sup>−</sup></small> ligand functions as a μ<small><sub>2</sub></small>-κ<small><sup>2</sup></small>O,O′:κ<small><sup>1</sup></small>N bridge, while the other acts as a μ<small><sub>3</sub></small>-κ<small><sup>1</sup></small>O:κ<small><sup>1</sup></small>O′:κ<small><sup>1</sup></small>N bridge. Thermogravimetric analysis revealed that compounds <strong>1</strong> and <strong>3</strong> contain no solvent molecules. Magnetic measurements indicate weak antiferromagnetic interactions between the metal centers. In addition, mononuclear <em>cis</em>- and <em>trans</em>-isomers of [Ni(pzca-<em>N</em>)<small><sub>2</sub></small>(H<small><sub>2</sub></small>O)<small><sub>4</sub></small>] were isolated and characterized, both of which appear to be plausible intermediates toward the formation of MOF <strong>1</strong>.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 24","pages":" 3743-3751"},"PeriodicalIF":2.4,"publicationDate":"2026-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148285377","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}
CrystEngCommPub Date : 2026-05-20DOI: 10.1039/D6CE00210B
Yue Wang, Tianzhe Wu, Xinxin Jin, Wei Deng, Wenqian Zhang, Xin Lin, Zexu Hao, Lin Cao and Fei Jiang
{"title":"Synergistic electronic interaction in RhCo catalyst regulated by vanadium–molybdenum oxide for enhanced alkaline hydrogen evolution","authors":"Yue Wang, Tianzhe Wu, Xinxin Jin, Wei Deng, Wenqian Zhang, Xin Lin, Zexu Hao, Lin Cao and Fei Jiang","doi":"10.1039/D6CE00210B","DOIUrl":"https://doi.org/10.1039/D6CE00210B","url":null,"abstract":"<p >Developing high-efficiency electrocatalysts for the hydrogen evolution reaction (HER) is critical for sustainable hydrogen energy. Herein, a vanadium–molybdenum oxide (HVMoO<small><sub><em>x</em></sub></small>)-regulated RhCo catalyst (RhCoVMoO<small><sub><em>x</em></sub></small>) was synthesized <em>via</em> a one-pot solvothermal method. Comprehensive physical characterizations (XRD, SEM/TEM, XPS, EPR) were conducted to analyze its crystal structure, morphology, elemental distribution, valence states and defect properties. Electrochemical tests in 1.0 M KOH showed that RhCoVMoO<small><sub><em>x</em></sub></small> (V : Mo = 1 : 1, Co : Rh = 15 : 14) exhibited excellent HER performance (124 ± 3 mV overpotential at 10 mA cm<small><sup>−2</sup></small>, 109.68 ± 4.2 mV dec<small><sup>−1</sup></small> Tafel slope, <em>C</em><small><sub>dl</sub></small> of 19.89 mF cm<small><sup>−2</sup></small>, and 240-hour stability), along with good OER activity (306 ± 4 mV overpotential at 10 mA cm<small><sup>−2</sup></small>), demonstrating bifunctionality. Density functional theory (DFT) calculations reveal that strong orbital hybridization enhances electronic conductivity, while the optimized hydrogen adsorption free energy (Δ<em>G</em><small><sub>H*</sub></small> = 0.158 eV) approaches the ideal value, promoting favorable HER kinetics. This work offers insights into designing high-performance multi-metal electrocatalysts through electronic modulation.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 23","pages":" 3621-3637"},"PeriodicalIF":2.6,"publicationDate":"2026-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148247651","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}
CrystEngCommPub Date : 2026-05-18DOI: 10.1039/D6CE00140H
Sylvia Reibeling, Tatiana E. Gorelik, Eiken Haussühl, Nick Liebisch and Martin U. Piepenbring
{"title":"Electron diffraction and crystal engineering of Pigment Red 5, C30H31ClN4O7S","authors":"Sylvia Reibeling, Tatiana E. Gorelik, Eiken Haussühl, Nick Liebisch and Martin U. Piepenbring","doi":"10.1039/D6CE00140H","DOIUrl":"https://doi.org/10.1039/D6CE00140H","url":null,"abstract":"<p >Pigment Red 5 (P.R.5) is an industrial organic hydrazone pigment with non-optimal application properties. In its application media – paints and printing inks – the pigment is not dissolved, but finely dispersed; hence, the crystal structure is maintained and has a strong effect on the properties. Hitherto, the crystal structure of P.R.5 has not been known, because the pronounced insolubility in water and in common organic solvents hampers the growth of single crystals for X-ray analysis. Since structure determination from powder data failed as well, the structure was determined by 3-dimensional electron diffraction (3D-ED). P.R.5 crystallises in the triclinic space group <em>P</em><img> (<em>Z</em> = 2), with layers of largely planar molecules. The structure was later confirmed by single-crystal X-ray analysis of a tiny crystal. The structure contains a void of about 36 Å<small><sup>3</sup></small> between the molecules—a feature unprecedented in any known commercial organic pigment, as such voids deteriorate the packing efficiency, the lattice energy, and the application properties. To address these drawbacks, crystal engineering strategies were applied. First, lattice-energy minimisations guided the selection of potential derivatives and solid solutions. Several promising solid solutions were then synthesised and analysed by X-ray powder diffraction and single crystal analysis, and, indeed, according to the lattice-energy minimisations, the void could be filled.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 23","pages":" 3558-3578"},"PeriodicalIF":2.6,"publicationDate":"2026-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/ce/d6ce00140h?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148247646","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}
CrystEngCommPub Date : 2026-05-18DOI: 10.1039/D6CE00091F
Jicong Lin, Yushu Dai, Jintao Xu, Mengjie Xu, Xieming Xu, Hao Lu, Shaofan Wu and Shuaihua Wang
{"title":"Flexible scintillation films based on Ni Co-doped LiLuF4:Tb for high-resolution X-ray and thermoluminescence dual-mode imaging","authors":"Jicong Lin, Yushu Dai, Jintao Xu, Mengjie Xu, Xieming Xu, Hao Lu, Shaofan Wu and Shuaihua Wang","doi":"10.1039/D6CE00091F","DOIUrl":"https://doi.org/10.1039/D6CE00091F","url":null,"abstract":"<p >LiLuF<small><sub>4</sub></small> microcrystalline scintillation materials possess several advantages, including high chemical stability, simplified fabrication processes, and tunable emission wavelengths. These materials demonstrate significant potential in fields such as X-ray imaging, biodiagnostics, photodynamic therapy, advanced anti-counterfeiting, and thermally activated delayed imaging. However, the relatively weak radioluminescence intensity of single rare-earth-doped LiLuF<small><sub>4</sub></small> crystals has constrained their practical applications. In this work, Ni<small><sup>2+</sup></small> co-doped LiLuF<small><sub>4</sub></small>:Tb microcrystalline scintillators are synthesized <em>via</em> a hydrothermal method. The incorporation of heterovalent Ni<small><sup>2+</sup></small> ions effectively enhanced both the radioluminescence and thermoluminescence intensities of LiLuF<small><sub>4</sub></small> microcrystals. After doping with 3 mol% Ni<small><sup>2+</sup></small> ions, the radioluminescence intensity increased by 125.34%. The X-ray detection limit of LiLuF<small><sub>4</sub></small>:Tb,Ni reaches 3.7966 nGy s<small><sup>−1</sup></small>, which is considerably lower than the medical imaging requirement of 5.5 μGy s<small><sup>−1</sup></small>. Furthermore, a large-area flexible composite scintillation film of dimensions 80 mm × 145 mm was prepared to achieve high-spatial-resolution X-ray imaging of 25 LP mm<small><sup>−1</sup></small>@20% MTF, indicating that heterovalent-doped fluoride scintillators possess exceptional application potential.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 25","pages":" 3898-3906"},"PeriodicalIF":2.4,"publicationDate":"2026-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148336659","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}
CrystEngCommPub Date : 2026-05-15DOI: 10.1039/D6CE00111D
Yanqing Guo, Haitao Li, Lu Liu and Rong Li
{"title":"pH-Regulated structural evolution enables excitation-dependent tunable and quasi-white-light emission in tetrazole-based d10 coordination polymers","authors":"Yanqing Guo, Haitao Li, Lu Liu and Rong Li","doi":"10.1039/D6CE00111D","DOIUrl":"https://doi.org/10.1039/D6CE00111D","url":null,"abstract":"<p >Single-component materials capable of excitation-dependent colour tuning and white-light-like emission are attractive for solid-state lighting and display technologies, yet remain challenging because multiple emissive states must be balanced within a single crystalline phase. Herein, a pH-regulated hydrothermal strategy affords three d<small><sup>10</sup></small> coordination polymers assembled from 5-(1<em>H</em>-tetrazol-5-yl)isophthalic acid (H<small><sub>3</sub></small>TZI) and auxiliary N-donor ligands. Structural analyses reveal that pH, together with the metal center and auxiliary ligand, influences ligand deprotonation, metal–ligand connectivity, and supramolecular packing, thereby leading to distinct 1D, 2D, and discrete structural motifs. All compounds exhibit excitation-wavelength-dependent photoluminescence, enabling tunable emission across the visible region and quasi-white-light-like emission. Density-of-states calculations indicate ligand-dominated electronic structures, with emission originating from intrinsic ligand luminescence and π–π-interaction-assisted interligand charge-transfer transitions. These results highlight how deprotonation state, coordination environment, and packing mode can be jointly tuned to regulate emission behavior in tetrazole-based luminescent coordination materials.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 23","pages":" 3601-3608"},"PeriodicalIF":2.6,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148247649","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}
CrystEngCommPub Date : 2026-05-14DOI: 10.1039/D6CE00245E
Anzar Ali, Md Ezaz Hasan Khan and Mahmoud Abdel-Hafiez
{"title":"Controlling quantum materials by growth: thermodynamics, kinetics, and defect engineering in transition metal dichalcogenides","authors":"Anzar Ali, Md Ezaz Hasan Khan and Mahmoud Abdel-Hafiez","doi":"10.1039/D6CE00245E","DOIUrl":"https://doi.org/10.1039/D6CE00245E","url":null,"abstract":"<p >Transition metal dichalcogenides (TMDs) exhibit a wide range of semiconducting, metallic, correlated, and topological electronic states arising from strong coupling between lattice structure, dimensionality, and electronic degrees of freedom. In these materials, crystal growth is not merely a preparative step but a thermodynamic boundary condition that establishes chemical potentials, defect populations, polytype stability, and access to metastable phases. As a result, synthesis strongly influences the structural and defect landscape from which collective electronic behavior emerges. In this Review, we develop a unified thermodynamic–kinetic framework that connects growth conditions to phase stability, defect energetics, and microstructure. We examine how chemical-potential constraints define stability windows, how supersaturation and mass-transport regimes govern nucleation and morphology, and how nonequilibrium pathways enable kinetic trapping and polymorph selection. Bulk and thin-film synthesis approaches, including chemical vapor transport (CVT), flux growth, physical vapor transport (PVT), solvent-assisted crystallization, chemical vapor deposition (CVD), and molecular beam epitaxy (MBE), are placed within a common thermodynamic–kinetic map to clarify how distinct growth regimes produce characteristic disorder profiles and structural phases. By explicitly linking synthesis variables to charge-density-wave order (CDW), superconductivity, band topology, and correlation effects, this Review highlights crystal growth as a central parameter in shaping the effective electronic Hamiltonian realized experimentally. This perspective provides a physically grounded framework for improving reproducibility and guiding deterministic control of emergent quantum phases in layered materials.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 22","pages":" 3414-3434"},"PeriodicalIF":2.6,"publicationDate":"2026-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148193679","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}
CrystEngCommPub Date : 2026-05-14DOI: 10.1039/D6CE00248J
Yan E, Heng Li, Hu Fan, Mingkun Du, Ke Sun, Yuxuan Li, Shuo Dong, Yijie Liu, Yi Liu, Xuelin Dong and Xianxu Chu
{"title":"Ternary metal–organic framework of FeCoZn-ZIF as an efficient electrocatalyst for the oxygen evolution reaction","authors":"Yan E, Heng Li, Hu Fan, Mingkun Du, Ke Sun, Yuxuan Li, Shuo Dong, Yijie Liu, Yi Liu, Xuelin Dong and Xianxu Chu","doi":"10.1039/D6CE00248J","DOIUrl":"https://doi.org/10.1039/D6CE00248J","url":null,"abstract":"<p >Developing efficient, stable, and low-cost electrocatalysts for the oxygen evolution reaction (OER) is crucial for green hydrogen production <em>via</em> water electrolysis. In this work, a series of FeCoZn zeolitic imidazolate framework (ZIF) catalysts with varying metal ratios were successfully synthesized <em>via</em> a one-step hydrothermal method. Comprehensive characterization revealed that the as-prepared Fe<small><sub>1</sub></small>Co<small><sub>1</sub></small>Zn<small><sub>2</sub></small>-ZIF maintained the typical rhombic dodecahedral morphology of ZIF-67, whereas the ternary metal doping induced a roughened surface decorated with nanoparticles, thereby increasing the specific surface area and the exposure of active sites. Electrochemical tests demonstrated that the catalyst with a Fe : Co : Zn molar ratio of 1 : 1 : 2 (Fe<small><sub>1</sub></small>Co<small><sub>1</sub></small>Zn<small><sub>2</sub></small>-ZIF) exhibited optimal OER performance in 1 M KOH, requiring an overpotential of only 366 mV to achieve a current density of 10 mA cm<small><sup>−2</sup></small>, comparable to that of commercial RuO<small><sub>2</sub></small>. It also showed the lowest Tafel slope (78.7 mV dec<small><sup>−1</sup></small>). Furthermore, this catalyst demonstrated superior charge transfer capability (<em>R</em><small><sub>ct</sub></small> = 12.52 Ω) and good stability, maintaining its catalytic activity for approximately 28 hours. The excellent performance is attributed to the synergistic effect among Fe, Co, and Zn, where Zn incorporation modulates metal dispersion, and Fe doping optimizes the electronic structure and facilitates charge transport. This study provides a new strategy for designing high-performance, cost-effective ternary metal-based OER electrocatalysts.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 23","pages":" 3638-3648"},"PeriodicalIF":2.6,"publicationDate":"2026-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148247652","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}