Yuanjin He, Yufeng Lin, Qiwei Guo, Xuqiang Hao, Zhiliang Jin
{"title":"Engineering sulfur vacancies and photothermal effects in CoAl2O4/MnCdS Sscheme heterojunction for broad-spectrum photocatalytic hydrogen production","authors":"Yuanjin He, Yufeng Lin, Qiwei Guo, Xuqiang Hao, Zhiliang Jin","doi":"10.1039/d5ta07036h","DOIUrl":"https://doi.org/10.1039/d5ta07036h","url":null,"abstract":"Abstract:Constructing a band-matched S-scheme heterojunction is an effective approach to mitigate the high recombination rate of photogenerated carriers. In this work, sulfur vacancyengineered and photothermally mediated CoAl2O4 /MCS-Vs S-scheme heterostructures were constructed by coupling MCS-Vs nanorods onto porous CoAl2O4 nanoflowers via an ultrasound-assisted method, enabling efficient broad-spectrum photocatalytic hydrogen production. Remarkably, the 10CMCS-Vs composite demonstrated a remarkable hydrogen evolution rate of 26.43 mmol g -1 h -1 under visible light, representing a 6.74-fold enhancement over pristine MCS-Vs, with an apparent quantum efficiency (AQE) of 26.53% at 420 nm and a maximum solar-to-hydrogen (STH) efficiency of 5.01%. This can be attributed to the strong synergistic effect between sulfur vacancies and the photothermal effect. Dielectric function analysis demonstrates that defect-induced modifications in local electronic states effectively broaden the light absorption spectrum while creating intermediate energy levels to facilitate charge separation in the S-scheme junction. Meanwhile, the photothermal effect synergistically enhances the photocatalytic hydrogen evolution performance of 10CMCS-Vs by elevating local temperature to accelerate carrier mobility and reduce reaction activation energy. This work provides fundamental insights into the defect-mediated and photothermal synergistic interface engineering strategies for developing high-performance S-scheme photocatalysts.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"15 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145133593","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Simultaneous enhancement of thermoelectric performance and mechanical properties in lead-free cubic GeTe-based composite materials","authors":"Zihou Xu, Zhentao Guo, Pengyuan Zhang, Lankun Wang, Yu-Ke Zhu, Hao Wu, Fengkai Guo, Yuanbo Yang, Long Jiang, Alexey Kartsev, Wei Cai, Jiehe Sui, Zihang Liu","doi":"10.1039/d5ta06837a","DOIUrl":"https://doi.org/10.1039/d5ta06837a","url":null,"abstract":"GeTe is a promising mid-temperature thermoelectric material that exhibits excellent thermoelectric performance. However, the rhombohedral-to-cubic phase transition occurring near 700 K causes a change in the coefficient of thermal expansion, leading to internal stresses in the device and affecting its working efficiency. In this work, we reported the alloying of Ge<small><sub>0.81</sub></small>Mn<small><sub>0.15</sub></small>Bi<small><sub>0.04</sub></small>Te with AgSbTe<small><sub>2</sub></small> to further reduce the phase transition temperature and optimize thermoelectric performance. The co-doping of Ag and Mn increased the effective mass of the density of states, resulting in an enhancement of the Seebeck coefficient. Moreover, the lattice thermal conductivity decreased due to the combined effects of various phonon scattering mechanisms. After alloying with AgSbTe<small><sub>2</sub></small>, the average <em>ZT</em><small><sub>ave</sub></small> value increased to 1.18 from 300 K to 773 K in cubic (Ge<small><sub>0.81</sub></small>Mn<small><sub>0.15</sub></small>Bi<small><sub>0.04</sub></small>Te)<small><sub>0.8</sub></small>(AgSbTe<small><sub>2</sub></small>)<small><sub>0.2</sub></small> and, simultaneously, the Vickers microhardness was enhanced from 243 HV to 283 HV.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"41 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145133632","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Engineering ultrafine Cu nanoparticles supported on zeolites via solvent-free inter-zeolite transformation for bioethanol dehydrogenation","authors":"Krissanapat Yomthong, Ammarika Makdee, Asadawut Soyphet, Kachaporn Saenluang, Narasiri Maineawklang, Somlak Ittisanronnachai, Wanwisa Limphirat, Pinit Kidkhunthod, Chularat Wattanakit","doi":"10.1039/d5ta05755h","DOIUrl":"https://doi.org/10.1039/d5ta05755h","url":null,"abstract":"Although Cu nanoparticles (Cu-NPs) supported on zeolites have been widely used in sustainable catalysis, they still suffer from accelerated deactivation due to metal sintering. To overcome this problem, the inter-zeolite transformation (IZT) under solvent-free conditions offers advantages in the redispersion of Cu confined inside zeolite structures, ultimately resulting in enhanced catalytic activity. Herein, we report the benefits of the solvent-free IZT, which functions not only in transforming the original zeolite framework (FAU) to the other zeolites (BEA) but also redispersing simultaneously the aggregated Cu-NPs on FAU surfaces into highly dispersed Cu-NPs on the transformed BEA (BEA-IZT) structure. The PXRD patterns illustrate that FAU has been completely transformed into BEA. The Cu clusters are redispersed on the BEA-IZT with their size of ~2.43 nm, eventually facilitating the formation of uniform metallic Cu, confirmed by time-resolved X-ray absorption near edge spectroscopy (TR-XANES). Interestingly, the highly dispersed Cu-NPs deposited on the transformed BEA zeolite promote superior catalytic dehydrogenation of renewable feedstock, bioethanol, to acetaldehyde, providing ethanol conversion, acetaldehyde selectivity, and yield up to approximately 90, 70, and 60%, respectively. This first example opens up the perspective of material design by the solvent-free IZT process for redispersing sintered metal particles to produce the highly reactive catalyst for sustainable ethanol dehydrogenation.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"4 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145141399","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Yao Su, Zhiyong Liao, Xin Yang, Yongbo Fan, Dengwei Hu, Weijia Wang, Huiqing Fan
{"title":"Hydrogen Bond-Mediated Polar Structure Engineering of PVDF toward Superior Energy Storage","authors":"Yao Su, Zhiyong Liao, Xin Yang, Yongbo Fan, Dengwei Hu, Weijia Wang, Huiqing Fan","doi":"10.1039/d5ta05107j","DOIUrl":"https://doi.org/10.1039/d5ta05107j","url":null,"abstract":"Dielectric capacitors have emerged as a pivotal class of energy storage devices in modern electronics. A major challenge is the low volumetric energy density hinders further development. To address this challenge, all-organic film has gained attention as a promising and scalable alternative. Here we developed an all-organic xylitol-PVDF film, which maximizes energy density by constructing a hydrogen bond network between PVDF and xylitol. The network enhances the crystallinity of PVDF, reduces the grain size of the α phase, β phase and γ phase, and increases the β phase content. The xylitol-PVDF composite film containing 5 wt% xylitol demonstrates a remarkable energy density of 23.64 J cm-3 and an impressive charge-discharged efficiency of 84.2%. A facile and scalable approach for fabricating high-performance PVDF-based dielectric film in this work, demonstrating exceptional energy storage performance.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"32 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145127538","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Xiaoyu Sun, Jian Wang, Shouhao Zhang, Zirui Zhao, Chong Wang, Zunqian Tang, Xingjun Liu, Jun Mao, Qian Zhang, Feng Cao
{"title":"Highly integrated GeTe thin-film thermoelectric devices for extreme environments","authors":"Xiaoyu Sun, Jian Wang, Shouhao Zhang, Zirui Zhao, Chong Wang, Zunqian Tang, Xingjun Liu, Jun Mao, Qian Zhang, Feng Cao","doi":"10.1039/d5ta05595d","DOIUrl":"https://doi.org/10.1039/d5ta05595d","url":null,"abstract":"Thermoelectric thin films offer promising potential for self-powered device applications. However, their low integration density poses a significant challenge in achieving high electrical output. Herein, we present a highly integrated, vertically structured thermoelectric thin-film device comprising p-type Ge<small><sub>0.98</sub></small>Bi<small><sub>0.02</sub></small>Te and n-type Ag<small><sub>2</sub></small>Se films. The optimized Ge<small><sub>0.98</sub></small>Bi<small><sub>0.02</sub></small>Te films exhibit a high room-temperature power factor of ∼26.1 μW cm<small><sup>−1</sup></small> K<small><sup>−2</sup></small>, attributed to the effective reduction in carrier concentration by Bi doping. When coupled with a self-cleaning solar absorber, the device efficiently captures solar energy, establishing a pronounced temperature difference of 32 K across the thermoelectric legs under outdoor conditions. This configuration delivered a high open-circuit voltage density of ∼25.7 mV cm<small><sup>−2</sup></small> and a power density of ∼2.5 mW cm<small><sup>−2</sup></small> in Shenzhen China (114.31° E, 22.59° N) on June 2, 2025, due to the superior room-temperature TE performance of both Ge<small><sub>0.98</sub></small>Bi<small><sub>0.02</sub></small>Te and Ag<small><sub>2</sub></small>Se films, as well as a high device integration density of ∼4.4 pair per cm<small><sup>2</sup></small>. Moreover, the self-cleaning solar absorber enhances environmental resilience, enabling consistent performance even under harsh desert conditions. These findings underscore the potential of GeTe-based thermoelectric thin films for sustainable energy harvesting and power generation, particularly in extreme climates.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"1 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145127535","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Hakan Bildirir, Nagaraj Patil, Sergio Pinilla, Marta Liras, Rebeca Marcilla
{"title":"Structure–property relationship in phenothiazine-based hypercrosslinked organic electrode materials through porosity adjustment","authors":"Hakan Bildirir, Nagaraj Patil, Sergio Pinilla, Marta Liras, Rebeca Marcilla","doi":"10.1039/d5ta04431f","DOIUrl":"https://doi.org/10.1039/d5ta04431f","url":null,"abstract":"A series of phenothiazine-based hypercrosslinked p-type porous polymers were synthesized <em>via</em> a knitting polymerization method, incorporating increasing amounts of benzene as a co-monomer for a systematic observation of the porosity–electrochemical performance relationship. The resulting materials, denoted as IEP-29, IEP-29-b/4, IEP-29-b/2, and IEP-29-b, correspond to PTz/benzene ratios of 1/0, 1/0.25, 1/0.5, and 1/1, respectively. The inclusion of benzene, acting as a structure directing co-monomer, significantly increased the crosslinking density and accessible surface areas, which varied from 29 m<small><sup>2</sup></small> g<small><sup>−1</sup></small> (IEP-29, no benzene) to 586 m<small><sup>2</sup></small> g<small><sup>−1</sup></small> (IEP-29-b, 1/1 ratio). However, this also resulted in reduced theoretical capacity, which decreased from 112 mA h g<small><sup>−1</sup></small> (IEP-29) to 70 mA h g<small><sup>−1</sup></small> (IEP-29-b), due to the incorporation of non-electrochemically active benzene units. Electrochemical testing in Li-cells revealed that increased crosslinking improved capacity utilization and high-rate capability, despite a moderate decline in gravimetric capacity. This study further explored the effect of increasing electrode mass loading (up to 50 mg cm<small><sup>−2</sup></small>) on electrochemical performance. Remarkably, IEP-29-b, the most crosslinked analogue, exhibited near-linear areal capacity scaling with minimal loss in gravimetric capacity as mass loading increased. At 50 mg cm<small><sup>−2</sup></small>, it achieved 3.5 mA h cm<small><sup>−2</sup></small> along with excellent rate performance and cycling stability, retaining 71% of its capacity after 500 cycles at 2C. Importantly, the moderately crosslinked analogue (IEP-29-b/4) offered an optimal balance between specific gravimetric and areal capacities, delivering record-high values of 72.9 mA h g<small><sup>−1</sup></small> (based on the total mass of the electrode) and 3.85 mA h cm<small><sup>−2</sup></small>, respectively – among the highest reported for p-type polymer cathodes in lithium cells. This work presents a cost-effective, scalable route to develop crosslinked, porous p-type hyperbranched polymers as high-performance cathodes with enhanced electrochemical properties at both the material and electrode levels. Therefore, this strategy paves the way for more commercially viable, high-capacity energy storage solutions.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"19 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145127671","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Gianna Pölderl, Julian C. G. Kürschner, Alisa Kondrateva, Antonia Albers, Monika Schönhoff, Fabio Rizzo, Line Dahl Næsborg
{"title":"Long-lived room temperature phosphorescence in aqueous micellar systems: application in cyclobutane synthesis","authors":"Gianna Pölderl, Julian C. G. Kürschner, Alisa Kondrateva, Antonia Albers, Monika Schönhoff, Fabio Rizzo, Line Dahl Næsborg","doi":"10.1039/d5ta05567a","DOIUrl":"https://doi.org/10.1039/d5ta05567a","url":null,"abstract":"The micelle-induced excimer formation of simple chalcone is investigated. An extraordinarily long-lived NIR-emission displaying an average lifetime of 19.22 µs was recorded. The emission was induced by the unique micro-environment provided by the micelles and could not be observed simply by increasing the concentration in organic solvent. Using visible light overlapping with the recorded excitation spectrum, an intermolecular [2+2] photocycloaddition could be promoted, illustrating the synthetic potential of the concept. The incorporation of chalcone into the micelles displayed no apparent change in size or shape of the micelles as illustrated by TEM-images and diffusion NMR studies. In addition to providing a unique and essential environment for the present study, aqueous micelles represent an alternative to organic solvents for sustainable synthesis.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"11 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145127534","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ke Wang, Qichuan Jiang, Yihao Huang, Enyan Guo, Qifang Lu, Xue-Yang Ji, Xinghui Liu, Xiaopeng Hao
{"title":"Engineering Co–O–Zn bonds in CoWO4/ZnO heterojunctions toward boosted charge separation and photothermal antibacterial activity","authors":"Ke Wang, Qichuan Jiang, Yihao Huang, Enyan Guo, Qifang Lu, Xue-Yang Ji, Xinghui Liu, Xiaopeng Hao","doi":"10.1039/d5ta05789b","DOIUrl":"https://doi.org/10.1039/d5ta05789b","url":null,"abstract":"Engineering electron-bridge bonds at heterojunction interfaces offers an effective strategy to enhance photocatalytic performance. This paper reports the selective construction of Co–O–Zn electron-bridge bonds in CoWO<small><sub>4</sub></small>/ZnO heterostructured nanotubes <em>via</em> an electrospinning–calcination process. The preferential formation of Co–O–Zn bonds over W–O–Zn bonds at CoWO<small><sub>4</sub></small> (100)/ZnO (101) interfaces, accompanied by electron transfer from Zn to Co, indicates that h<small><sup>+</sup></small>-rich Zn and e<small><sup>−</sup></small>-rich Co sites serve as oxidation and reduction centers, respectively. The optimized CoWO<small><sub>4</sub></small>/ZnO-0.5 composite exhibits dual photocatalytic functionality, achieving 95% UV-Vis tetracycline degradation within 140 min and 91% NIR degradation within 240 min, with strong cycling stability (efficiency loss of only 5.21% and 4.71% after five cycles, respectively). A fluorescence lifetime of 1.37 ns provides direct evidence of accelerated charge-transfer kinetics through Co–O–Zn electron bridges, enabling rapid separation of photogenerated electron–hole pairs. ECOSAR simulations confirm that degradation products are up to 26.2-fold less toxic than the original compound. Under 0.5 W cm<small><sup>−2</sup></small> laser irradiation, the material demonstrates pronounced photothermal properties, with rapid heating to 172.6 °C (solid, 100 s) and 52.9 °C (liquid, 150 s). The integration of photocatalysis and photothermal sterilization through directional bond engineering provides mechanistic insights into dual-function enhancement and establishes an atomic-level framework for designing heterojunctions for energy and sustainability applications.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"86 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145127537","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Recent Advances in Nickel-Based Anodes for Anion-Exchange Membrane Water Electrolyzers","authors":"Delvin George, Ramesh K Singh","doi":"10.1039/d5ta05931c","DOIUrl":"https://doi.org/10.1039/d5ta05931c","url":null,"abstract":"Electrochemical water splitting, powered by renewable sources of energy, is proven to be an effective method for producing green hydrogen with high purity. In the class of different types of water-splitting technologies, an anion-exchange membrane water electrolyzer (AEMWE), become a primary alternative to low-cost green hydrogen production. However, electrolysis of water suffers from high overpotential losses because of sluggish oxygen evolution reaction (OER), which heavily impacts the overall performance of AEMWE. Owing to the high cost of benchmark OER catalysts (Ir/Ru-based oxides), platinum group metal (PGM)-free, especially nickel-based catalysts, are considered a potential low-cost catalyst. To scale up this technology, it is necessary to develop catalysts with low overpotential, high stability, and low production cost. This review summarizes recent developments and advancements in Ni-based OER catalysts, OER mechanisms, and their performance and stability both at the electrode and device levels. The quantification of AEMWE performance losses, membrane electrode assembly fabrication methods, single cell and stack level performance is discussed to remark the achievements. We comprehensively compared and analyzed the AEMWE performance and durability achieved using (i) Ni-based anode and PGM cathode, and (ii) Ni-based anode and PGM-free cathode and highlighted the research gap between laboratory-level and actual practical devices. Finally, it summarizes the potential challenges and the opportunities to improve the AEMWE technology beyond laboratories.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"38 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145127531","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Tunable Z-Scheme Photocatalytic Activity in Sc2CBrX/MoTe2 (X = Br, Cl) Heterostructures: A Combined Electronic and Non-Adiabatic Dynamics Study","authors":"Yuan-Yuan Cheng, Xiao-Ting Li, Chuan-Lu Yang, Xiaohu Li, Yuliang Liu, Wenkai Zhao, Feng Gao","doi":"10.1039/d5ta05410a","DOIUrl":"https://doi.org/10.1039/d5ta05410a","url":null,"abstract":"Z-scheme photocatalytic heterostructures are investigated based on four configurations derived from Sc2CBr2/MoTe2 and Sc₂CClBr/MoTe2 systems. In the Sc2CBr2/MoTe2 structures, relative interlayer sliding is introduced, while in the Sc2CClBr/MoTe2 counterparts, inversion of the monolayer is applied. All configurations are screened for geometric compatibility, and their thermodynamic stability is confirmed. For each structure, the band alignment and the direction of the built-in electric field are found to satisfy the criteria of the Z-scheme water splitting. Strain effects are observed to be more pronounced in Sc2CBr2/MoTe2 than in Sc2CClBr/MoTe2. The solar-to-hydrogen (STH) efficiency for the two considered configurations of the Sc2CBr2/MoTe2 becomes smaller with compressive strain but larger with tensile strain, reaching 25.42% and 25.71% at 4% tensile strain, respectively. In the hydrogen evolution reaction, the Gibbs free energies range from 1.27 to 1.47 eV, while those for the rate-limiting steps of the oxygen evolution reaction lie between 2.83 and 3.38 eV across the four configurations. These energy barriers are considered achievable under the additional applied voltage conditions, suggesting thermodynamic feasibility. In non-adiabatic molecular dynamics simulations, the MoTe2/Sc2CBr2 heterostructure demonstrates a combination of faster electron–hole recombination and prolonged carrier lifetimes, a feature favorable for Z-scheme charge transfer, demonstrating strong potential for high-performance photocatalytic water splitting.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"30 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145127536","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}