ACS Applied Energy Materials最新文献

{"title":"Enhancing Photocatalytic Performance by One-Step Vapor Deposition of SnSe/SnSe2 Composites","authors":"Han Tang,&nbsp;, ,&nbsp;Xu Li,&nbsp;, ,&nbsp;Siwei Luo*,&nbsp;, ,&nbsp;Siming Luo,&nbsp;, ,&nbsp;Zuoming He,&nbsp;, ,&nbsp;Xiongqing Wu,&nbsp;, ,&nbsp;Hui Qiao*,&nbsp;, ,&nbsp;Yun Fang*,&nbsp;, ,&nbsp;Yundan Liu*,&nbsp;, ,&nbsp;Xiang Qi,&nbsp;, and ,&nbsp;Jianxin Zhong,&nbsp;","doi":"10.1021/acsaem.5c02203","DOIUrl":"https://doi.org/10.1021/acsaem.5c02203","url":null,"abstract":"<p >Two-dimensional materials and their van der Waals heterostructures offer significant advantages in photoelectrochemical (PEC) photodetectors and water splitting due to their unique physical and chemical properties. In this study, SnSe, SnSe₂, and SnSe/SnSe₂ composites were successfully synthesized on FTO glass and carbon cloth substrates using a one-step vapor deposition method. Experimental results demonstrate that the SnSe/SnSe₂ composite exhibits a high photocurrent density (29.83 μA/cm²) and superior stability compared to individual SnSe and SnSe₂. Moreover, benefiting from its efficient light absorption and synergistic charge transfer, the SnSe/SnSe₂ composite shows excellent photocatalytic performance, achieving a total hydrogen production of 57.4 μmol/cm² within 2 h─7.5 times and 5.1 times higher than that of SnSe and SnSe₂, respectively. These findings highlight the significant advantages of composite materials in photocatalysis and water splitting applications. Furthermore, this work presents a simple one-step strategy for the preparation of SnSe/SnSe₂ on various substrates, providing a solid foundation for future research and practical applications in this field.</p>","PeriodicalId":4,"journal":{"name":"ACS Applied Energy Materials","volume":"8 18","pages":"13831–13839"},"PeriodicalIF":5.5,"publicationDate":"2025-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145104106","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structure-Dependent HER Activity and Durability on Flat and Macroporous Ni–P Electrocatalysts in Acidic Medium","authors":"Aliona Nicolenco*,&nbsp;, ,&nbsp;Naroa Imaz,&nbsp;, ,&nbsp;Asier Salicio,&nbsp;, ,&nbsp;Maria Lekka,&nbsp;, ,&nbsp;Andrea Valencia Ramirez,&nbsp;, ,&nbsp;Iker Gabikaetxebarria,&nbsp;, ,&nbsp;Francisco Alcaide,&nbsp;, and ,&nbsp;Eva García Lecina,&nbsp;","doi":"10.1021/acsaem.5c01791","DOIUrl":"https://doi.org/10.1021/acsaem.5c01791","url":null,"abstract":"<p >The development of sustainable non-noble-metal catalysts for producing high-purity hydrogen via water electrolysis as an alternative to the state-of-the-art Pt-based materials has attracted considerable interest in recent years. Nevertheless, the widespread adoption of these catalysts remains limited due to their insufficient stability, particularly in an acidic environment. In this study, both flat and macroporous Ni–P alloy catalysts with controlled compositions and microstructures were synthesized via electroless deposition. The results demonstrate that increasing the phosphorus content up to 12 wt %, applying heat treatments, and utilizing macroporous templates significantly enhance catalytic activity for hydrogen evolution reaction, approaching that of Pt/C catalysts. Nevertheless, a trade-off between the catalytic efficiency and corrosion resistance was observed. Advanced characterization techniques, including scanning Kelvin probe force microscopy, revealed that heat-treatment-induced structural modifications play a crucial role in the catalyst degradation mechanism and can provoke the formation of local galvanic couples under negative polarization. These results offer important insights into the structure–property relationships of Ni–P alloys, highlighting their potential as efficient and durable HER catalysts in acidic media.</p>","PeriodicalId":4,"journal":{"name":"ACS Applied Energy Materials","volume":"8 18","pages":"13439–13450"},"PeriodicalIF":5.5,"publicationDate":"2025-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsaem.5c01791","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145104108","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"DFT Calculations and Experimental Studies of the Cu Doping Mechanism in Hot-Extruded Bi–Te–Se Bulk Thermoelectric Materials","authors":"Xianyu Mao,&nbsp;, ,&nbsp;Xingyu Xiao,&nbsp;, ,&nbsp;Aojie Mao,&nbsp;, ,&nbsp;Zhilei Wang*,&nbsp;, ,&nbsp;Toshiyuki Funada,&nbsp;, ,&nbsp;Li-Fu Yi,&nbsp;, and ,&nbsp;Zhong-Chun Chen*,&nbsp;","doi":"10.1021/acsaem.5c02331","DOIUrl":"https://doi.org/10.1021/acsaem.5c02331","url":null,"abstract":"<p >Cu doping is an effective way to enhance the thermoelectric properties of n-type Bi₂Te₃-based materials, but there are conflicting views on the mechanism of Cu doping. In this work, a remarkable <i>ZT</i> value of 0.92 (<i>T</i> = 300 K) is achieved in a Cu-doped Bi₂Te_2.85Se_0.15 hot-extruded material. By combining DFT calculations with experimental characterization, the Cu doping behavior involving Cu atomic lattice occupation, the effect of Cu on the thermoelectric properties, and the carrier donor–acceptor mechanism of Cu are investigated. Cu atoms are mainly intercalated in the tetrahedral sites between Te(1)–Te(1) layers, causing lattice expansion along the <i>c</i>-axis. The interstitial Cu atoms form covalent bonds with Te atoms and inhibit the escape of the Te atoms. These interstitial Cu atoms act as carrier donors, providing free electrons, and also act as carrier acceptors, reducing free electrons through trapping Te atoms. The remarkable <i>ZT</i> value currently achieved is primarily attributed to the predominant carrier–acceptor mechanism of Cu. Furthermore, based on this carrier donor–acceptor mechanism, a valley response of carrier concentration with increasing Cu content is further proposed.</p>","PeriodicalId":4,"journal":{"name":"ACS Applied Energy Materials","volume":"8 18","pages":"13938–13946"},"PeriodicalIF":5.5,"publicationDate":"2025-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145104077","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"High-Performance Flexible Thermoelectric Generator via Rapid Evaporation of Nanocrystalline Bi2Te3-Alloy Films","authors":"Varun Thottathil Sasi,&nbsp;, ,&nbsp;Sochannao Machinao,&nbsp;, ,&nbsp;Rasmi Thushara,&nbsp;, ,&nbsp;Anoop Anchara Veettil,&nbsp;, ,&nbsp;Devarajan Alagarasan,&nbsp;, ,&nbsp;Vijayeta Pal,&nbsp;, ,&nbsp;Malini Kalappattil Aravindan,&nbsp;, ,&nbsp;Bhuvanesh Srinivasan,&nbsp;, ,&nbsp;Ramesh Karuppannan,&nbsp;, and ,&nbsp;Subash Chandra Bose Rapaka*,&nbsp;","doi":"10.1021/acsaem.5c02289","DOIUrl":"https://doi.org/10.1021/acsaem.5c02289","url":null,"abstract":"<p >We demonstrate a high-performance flexible thermoelectric generator (FTEG) using nanocrystalline <i>p</i>-type Bi_0.5Sb_1.5Te₃ and <i>n</i>-type Bi₂Te_2.7Se_0.3 films deposited on polymer (PET) via rapid thermal evaporation (RTE) at room temperature. Without any annealing, these ∼1 μm films reach power factors of ∼1.5 and ∼1.2 mW·m^–1·K^–2 at 200 °C─among the highest for flexible Bi₂Te₃-based films. A 10-couple device yields ∼61 mV (446 nW) at <i>ΔT</i> = 25 °C and ∼13 mV at ∼10 °C on skin, demonstrating viable body-heat harvesting. RTE involves no high-temperature steps and is compatible with scalable, low-cost fabrication of wearable power sources.</p>","PeriodicalId":4,"journal":{"name":"ACS Applied Energy Materials","volume":"8 18","pages":"13185–13190"},"PeriodicalIF":5.5,"publicationDate":"2025-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145104107","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Microstructure-Tuned Tin-Embedded N-Doped Hollow Carbon Spheres for Advanced Lithium-Ion Batteries","authors":"Yali Yang,&nbsp;, ,&nbsp;Tianyu Li,&nbsp;, ,&nbsp;Ning Sun*,&nbsp;, ,&nbsp;Bin Xu,&nbsp;, ,&nbsp;Reiner Anwander,&nbsp;, and ,&nbsp;Yucang Liang*,&nbsp;","doi":"10.1021/acsaem.5c01612","DOIUrl":"https://doi.org/10.1021/acsaem.5c01612","url":null,"abstract":"<p >To enhance the Li storage capacity in carbon materials, incorporation of Sn into the carbon matrix fabricates Sn@C composites for lithium-ion batteries (LIBs). Due to the trade-off between the Sn content and particle size, high capacity and long-term stability cannot simultaneously be achieved in LIBs. Meanwhile, which factor holds importance and at what stage to influence the performance have remained unanswered due to the challenges of achieving a well-controlled morphology and Sn distribution. Herein, a multistep strategy using functional polymer-mediated Sn loading, layer encapsulation, and carbonization was utilized to embed Sn into N-doped hollow carbon spheres for affording Sn-content- and particle-size-tunable Sn@h-NCs. Adjusting the SnCl₂ addition can fine-tune the Sn content up to 27.1 wt %, while Sn aggregation causes structure transformation from hollow to yolk–shell configurations. When employed as anodes for LIBs, Sn@h-NCs exhibit a high initial discharge capacity of 1314 mAh g^–1 at 30 mA g^–1, along with a superior cycling-stability, maintaining 705 mAh g^–1 at 0.5 A g^–1 after 150 cycles, much higher than the performance of NCs. However, aggregation-induced increase in Sn particle size results in elevated overpotential and resistance, suggesting that higher Sn-content Sn@h-NCs deliver superior capacity at a lower current density, while Sn@h-NCs with a lower content offer comparable capacity but improved stability at a higher current density.</p>","PeriodicalId":4,"journal":{"name":"ACS Applied Energy Materials","volume":"8 18","pages":"13336–13349"},"PeriodicalIF":5.5,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsaem.5c01612","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145104044","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"SnO2/In2S3 Dual Electron Transport Layer for Interface Defect Regulation and Band Engineering in Sb2S3 Solar Cells","authors":"Xiaojuan Xu,&nbsp;, ,&nbsp;Xinyu Zhang,&nbsp;, ,&nbsp;Zixiang Zhang,&nbsp;, ,&nbsp;Zerui Wang,&nbsp;, and ,&nbsp;Chunyan Yang*,&nbsp;","doi":"10.1021/acsaem.5c02099","DOIUrl":"https://doi.org/10.1021/acsaem.5c02099","url":null,"abstract":"<p >Antimony sulfide (Sb₂S₃) is widely considered as an emerging photovoltaic absorber material due to its low cost, environmental friendliness, intrinsic stability, and abundance. In Sb₂S₃ photovoltaic devices, the electron transport layer (ETL) is indispensable for facilitating the efficient collection and transporting photogenerated electrons from the absorber layer to the electrode. Among various ETL materials, n-type CdS has been widely applied due to its excellent electron mobility. However, its inherent toxicity, high resistivity, and parasitic light absorption severely limit the performance of Sb₂S₃ photovoltaic devices. In recent years, indium sulfide (In₂S₃) has gained significant interest as an alternative ETL due to its robust chemical durability, low toxicity, excellent electron transport capability, and wide bandgap, which effectively blocks hole injection. Nonetheless, the In₂S₃ ETL alone suffers from severe interfacial recombination due to its interfacial defects and bad energy level matching with a transparent conductive glass electrode. In this work, first, we successfully synthesized In₂S₃ thin films via a facile, cost-effective, and environmentally friendly approach involving thermal decomposition of indium ethylxanthate (In(S₂COEt)₃) at 300 °C. Subsequently, the bilayer ETL (SnO₂/In₂S₃) comprising SnO₂ and In₂S₃ was incorporated into Sb₂S₃ solar cells to optimize interfacial properties and enhanced charge transport. The resulting device achieved the power conversion efficiency (PCE) of 3.91%, conspicuously higher than the 1.22% obtained with the single In₂S₃ ETL. The dual ETL creates a favorable energy level gradient, while the SnO₂ interlayer facilitates the emergence of compact Sb₂S₃ films with improved crystallinity. This configuration mitigates charge recombination and facilitates electron extraction at the FTO/ETL interface, thereby boosting device performance. This work presents a strategy for constructing the dual ETL by thermally decomposing In(S₂COEt)₃ on SnO₂, offering a cadmium-free, efficient, and environmentally friendly pathway to support the development of Sb₂S₃ photovoltaic devices.</p>","PeriodicalId":4,"journal":{"name":"ACS Applied Energy Materials","volume":"8 18","pages":"13774–13783"},"PeriodicalIF":5.5,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145104103","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An Overview of Recent Advances in Antidehydration and Antifreezing Hydrogels","authors":"Xiaojuan Zhao,&nbsp;, ,&nbsp;Anqi Shi,&nbsp;, ,&nbsp;Lei Shi*,&nbsp;, ,&nbsp;Wei Sun*,&nbsp;, and ,&nbsp;Zhengwei You*,&nbsp;","doi":"10.1021/acsaem.5c01260","DOIUrl":"https://doi.org/10.1021/acsaem.5c01260","url":null,"abstract":"<p >Hydrogels, polymer networks that contain water as a solvent, have attracted significant interest due to distinct solid–liquid behavior, biocompatibility, and tunable optical and mechanical properties. Research focus and achievements in hydrogels have surged globally for decades. However, in practical applications, desirable properties are often lost due to dehydration under arid conditions and structural failure at subzero temperatures. This review critically evaluates strategies to enhance hydrogel stability across extreme environments through solvent engineering and molecular design. Potential interactions with the challenges in different design strategies are established. Synergistic combinations of these strategies yield hydrogels with prolonged dehydration resistance, freeze tolerance, and augmented functionality, such as mechanical resilience, self-healing, and ionic conductivity, making the hydrogels multifunctional for various applications. This review provides a roadmap for developing next-generation hydrogels capable of maintaining performance under arid and subzero conditions.</p>","PeriodicalId":4,"journal":{"name":"ACS Applied Energy Materials","volume":"8 18","pages":"13020–13039"},"PeriodicalIF":5.5,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145104104","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Modulating Aggregation Behavior and Optimizing Morphology of PM6:Y6-Based Ternary Organic Solar Cells by Introducing a Noncoplanar Indacenodithiophene-Based Small-Molecule Guest","authors":"Xuejiao Tang,&nbsp;, ,&nbsp;Xiujie Peng,&nbsp;, ,&nbsp;Haitao Liao,&nbsp;, ,&nbsp;Xiaoying Zeng,&nbsp;, ,&nbsp;Xiaoying Zhang,&nbsp;, ,&nbsp;Yu Zhu,&nbsp;, ,&nbsp;Chao Weng,&nbsp;, and ,&nbsp;Ping Shen*,&nbsp;","doi":"10.1021/acsaem.5c02057","DOIUrl":"https://doi.org/10.1021/acsaem.5c02057","url":null,"abstract":"<p >The rational development of the third component is the key to obtaining highly efficient ternary organic solar cells (OSCs). In this contribution, one tetracyanobutadiene-functionalized small molecule, IDT-T-PCN, featuring a noncoplanar molecular backbone, is selected and employed as a third component to construct PM6:Y6:IDT-T-PCN ternary OSCs. Results demonstrate that IDT-T-PCN exhibits complementary absorption and cascade energy-level alignment with the host materials (PM6 and Y6), which are beneficial for improving light-capture capability and charge transfer properties. Absorption spectra and contact angle measurements reveal that there is good compatibility and strong interaction between IDT-T-PCN and Y6, which can affect the crystallization and molecular aggregation of the host materials, especially Y6. The morphology, structure, and formation kinetics characterizations of the active layer film have unveiled that IDT-T-PCN plays a critical role in optimizing phase separation and morphology, modulating molecular aggregation, and enhancing crystallization and orderly molecular stacking of the ternary blend. Therefore, the ternary OSCs exhibit improved charge dissociation and collection probability, enhanced charge transport, and reduced charge recombination, leading to improvements in all photovoltaic parameters. Specially, the ternary OSCs incorporated with IDT-T-PCN achieve a decent PCE of 17.36%, which is obviously higher than that of the host PM6:Y6 binary device (PCE = 15.84%) owing to the simultaneous increase of <i>V</i>_OC, <i>J</i>_SC, and FF. This work highlights the role of careful material selection and design of the third component with the aim of optimizing device physics processes, crystallinity, and morphology of the blend film, ultimately realizing high-performance ternary OSCs.</p>","PeriodicalId":4,"journal":{"name":"ACS Applied Energy Materials","volume":"8 18","pages":"13741–13751"},"PeriodicalIF":5.5,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145104045","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Realization of Reliable Connection of Mg Anode and Al Tab by Ultrasonic Welding for Reachable Magnesium Batteries","authors":"Xuxi Teng,&nbsp;, ,&nbsp;Yingying Sun,&nbsp;, ,&nbsp;Jili Yue*,&nbsp;, ,&nbsp;Rong Li,&nbsp;, ,&nbsp;Guangsheng Huang*,&nbsp;, ,&nbsp;Jingfeng Wang,&nbsp;, and ,&nbsp;Chaohe Xu*,&nbsp;","doi":"10.1021/acsaem.5c02052","DOIUrl":"https://doi.org/10.1021/acsaem.5c02052","url":null,"abstract":"<p >Rechargeable magnesium batteries (RMBs) have garnered significant attention in recent years. However, the commercialization of RMBs has been severely hampered by the low-strength and high-resistance connections between the magnesium (Mg) anodes and aluminum (Al) tabs. To address this challenge, we perform orthogonal experiments on 0.2 mm-thick Al–Mg ultrasonic welded joints to establish an optimized parameter range. Analysis of variance revealed that ultrasonic amplitude exerted the most dominant influence on joint strength (52.03%), followed by welding time (25.59%) and welding pressure (22.37%), with a significant interaction effect observed between welding time and amplitude. Notably, at a welding pressure of 0.40 MPa, the Al–Mg joint achieved peak performance, including the maximum lap-shear load (59.20 N) and minimal electrical resistance (0.483 mΩ). RMB pouch cells assembled with good-welded tabs demonstrated superior electrochemical performance compared to under and overwelded counterparts, exhibiting reduced internal resistance (3.55 Ω in the first cycle), enhanced capacity retention (77.45% after 60 cycles), and raised Coulombic efficiency (99.88% after 440 cycles).</p>","PeriodicalId":4,"journal":{"name":"ACS Applied Energy Materials","volume":"8 18","pages":"13732–13740"},"PeriodicalIF":5.5,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145104084","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Flexible Carbon Nanofiber Paper with a Rich Mesoporous Structure as a Free-Standing, High-Performance Anode for Excellent Lithium Storage","authors":"Dong Chen,&nbsp;, ,&nbsp;Mengru Liu,&nbsp;, ,&nbsp;Hailong Li*,&nbsp;, ,&nbsp;Shuangshuang Zhao,&nbsp;, and ,&nbsp;Dayan Shi,&nbsp;","doi":"10.1021/acsaem.5c01591","DOIUrl":"https://doi.org/10.1021/acsaem.5c01591","url":null,"abstract":"<p >Pore construction is an ideal strategy for improving the energy and power density of carbon paper (CP) anodes of flexible lithium-ion batteries (LIBs). However, theoretical studies that examine the impact of varying pore sizes on specific capacities are scarce. In this research, flexible porous carbon anodes with rich meso- or micropores are prepared to reveal the relation of pore structure with Li storage capacity. The mesoporous carbon nanofiber paper (ECNFP) prepared via ZnCl₂ activation exhibits a higher layer spacing and additional active sites due to defects, leading to the substantial enhancement in capacity. Its specific capacity is maintained at 440 mAh·g^–1 following 100 cycles at 0.1 C and 132 mAh·g^–1 after 1000 cycles at 1 C. Density functional theory (DFT) further analyzes the spacing changes in defective bilayer graphene (BLG), which result in alterations in the interaction force. The interaction repulsion of Li to the upper graphene layer disappeared as the graphene layer distance increased, and both the adsorption energy (<i>E</i>_ads) and binding energy (<i>E</i>_bin) are reduced, facilitating the faster Li diffusion. This work provides theoretical guidance for optimizing pore size in porous carbon-based anode materials and establishes a promising framework for developing flexible anode materials.</p>","PeriodicalId":4,"journal":{"name":"ACS Applied Energy Materials","volume":"8 18","pages":"13377–13389"},"PeriodicalIF":5.5,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145104053","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}