Energy & Environmental Science最新文献

Facet-directed hydroxyl-rich surface environments stabilize iridium single atoms for efficient acidic water oxidation

IF 32.5 1区材料科学

Energy & Environmental Science Pub Date : 2026-10-21 DOI: 10.1039/d6ee04778e

Tianqing Yan,Kang Xue,Huayang Wang,Zhen-Feng Huang,Minhua Ai,Chengxiang Shi,Ruijie Gao,Lun Pan,Xiangwen Zhang,Ji-Jun Zou

{"title":"Facet-directed hydroxyl-rich surface environments stabilize iridium single atoms for efficient acidic water oxidation","authors":"Tianqing Yan,Kang Xue,Huayang Wang,Zhen-Feng Huang,Minhua Ai,Chengxiang Shi,Ruijie Gao,Lun Pan,Xiangwen Zhang,Ji-Jun Zou","doi":"10.1039/d6ee04778e","DOIUrl":"https://doi.org/10.1039/d6ee04778e","url":null,"abstract":"Atomically dispersed iridium catalysts maximize noble-metal utilization for oxygen evolution reactions (OERs) in acidic electrolytes, but their practical implementation is often limited by the intrinsic instability of isolated Ir sites under strongly oxidative conditions. Herein, we report a support facet-engineering strategy to regulate the local surface environment of Ir SACs anchored on α-MnO2 by specifically comparing the {100} and {110} facets. Compared with the {110} facet, the Ir/α-MnO2{100} catalyst exhibits a 1.52-fold enhancement in mass activity and a 2.36-fold slower activity decay rate, representing improvements in both activity and stability. In situ spectroscopies and theoretical calculations reveal that the {100} facet thermodynamically facilitates the formation of a hydroxyl-rich microenvironment. The resulting Mn–OH-rich surface accelerates OER kinetics and buffers oxidative charge through reversible Mn-centered oxidation-state modulation, thereby mitigating Ir overoxidation and suppressing metal dissolution. These findings demonstrate surface crystallography of support materials as an effective design principle for simultaneously enhancing the activity and stability of single-atom catalysts for acidic OERs.","PeriodicalId":72,"journal":{"name":"Energy & Environmental Science","volume":"8 1","pages":""},"PeriodicalIF":32.5,"publicationDate":"2026-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149225880","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Terminal-to-terminal distance engineering regulated bidentate anchoring for stable zinc–iodine batteries

IF 32.5 1区材料科学

Energy & Environmental Science Pub Date : 2026-10-20 DOI: 10.1039/d6ee05664d

Gele Teri,Cong Qi,Bao-Yi Zeng,Rui-Huan Li,Ying-Tao Su,Hantao Xu,Jianhang Huang,Da-Wei Fu,Lin Xu,Yi Zhang

{"title":"Terminal-to-terminal distance engineering regulated bidentate anchoring for stable zinc–iodine batteries","authors":"Gele Teri,Cong Qi,Bao-Yi Zeng,Rui-Huan Li,Ying-Tao Su,Hantao Xu,Jianhang Huang,Da-Wei Fu,Lin Xu,Yi Zhang","doi":"10.1039/d6ee05664d","DOIUrl":"https://doi.org/10.1039/d6ee05664d","url":null,"abstract":"Zinc–iodine (Zn–I2) batteries have attracted much attention due to their cost-effectiveness and high safety. However, the polyiodide shuttle effect and Zn corrosion severely hinder their practical application. Herein, based on a framework screening strategy, we identified and designed a bidentate molecule to stabilize the dual-interfaces. Analyses reveal that the six-carbon molecule with a terminal-to-terminal distance of 6.46 Å and featuring two polar anchoring groups connected by a tunable nonpolar alkyl spacer exhibits a robust bidentate anchoring of polyiodides, increasing its shuttle resistance. In addition, this molecule constructs a stable adsorption layer that regulates interfacial ion distribution and achieves uniform Zn deposition. In contrast, molecules featuring excessively long or overly short alkyl chains fail to adopt stable anchoring conformations. Consequently, the Zn anode with the optimal six-carbon molecule exhibits remarkable cycling stability under demanding conditions (40 mA cm−2, 20 mAh cm−2, 85.4% depth of discharge), while the Zn–I2 battery achieves an outstanding lifespan of 65 000 cycles at a high current density of 20 A g−1. This work establishes a universal design principle for engineering the spatial terminal-to-terminal distance of alkyl chains in electrolyte molecules.","PeriodicalId":72,"journal":{"name":"Energy & Environmental Science","volume":"12 1","pages":""},"PeriodicalIF":32.5,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149225878","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Low-graphitization carbon overlayers enable efficient gas diffusion electrodes for lithium-mediated ammonia synthesis

IF 32.5 1区材料科学

Energy & Environmental Science Pub Date : 2026-10-20 DOI: 10.1039/d6ee04435b

Zhengqing Cui,Zhongshuo Zhang,Zhenhao Wang,Zhisen Jiang,Jieshan Qiu,Jie Zeng,Ib Chorkendorff,Shaofeng Li

{"title":"Low-graphitization carbon overlayers enable efficient gas diffusion electrodes for lithium-mediated ammonia synthesis","authors":"Zhengqing Cui,Zhongshuo Zhang,Zhenhao Wang,Zhisen Jiang,Jieshan Qiu,Jie Zeng,Ib Chorkendorff,Shaofeng Li","doi":"10.1039/d6ee04435b","DOIUrl":"https://doi.org/10.1039/d6ee04435b","url":null,"abstract":"Gas diffusion electrodes (GDEs) are essential for continuous-flow lithium-mediated nitrogen reduction reaction (Li-NRR), where they deliver N2 directly to the cathode and maintain the gas-liquid-solid interface required for NH3 formation. Carbon paper is widely used as a GDE substrate in gas-fed electrochemistry, yet its performance in continuous-flow Li-NRR remains limited. Here we show that this limitation originates from the coupled effects of pore architecture and carbon chemistry. The narrow, tortuous fiber-derived pores of carbon paper are prone to electrolyte flooding, which restricts N2 transport to the reactive interface. In parallel, graphitic domains promote parasitic Li+ intercalation, consuming charge before metallic Li deposition is established. To address these constraints, we develop a carbon-coated Ni mesh (Ni@C) as a model GDE with a low-graphitization carbon overlayer. The macroporous Ni scaffold preserves open gas-transport pathways and resists capillary flooding, while the low-graphitization carbon overlayer suppresses Li + intercalation and enables rapid metallic Li deposition. As a result, Ni@C increases the NH 3 Faradaic efficiency from 20 ± 2% to 59 ± 3%, reaching performance comparable to benchmark stainless-steel mesh GDEs. These results reveal that the performance of GDEs with carbon surface in continuous-flow Li-NRR is governed by the interplay between pore-level gas accessibility and carbon-interfacemediated Li deposition. By separating these two factors, Ni@C provides a model platform for defining how carbon overlayers should be integrated into cathodic GDEs for efficient lithiummediated ammonia synthesis.","PeriodicalId":72,"journal":{"name":"Energy & Environmental Science","volume":"12 1","pages":""},"PeriodicalIF":32.5,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149225877","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Decoupling the Coordination-Decoordination Trade-off in PVDF-Based Electrolytes via Chlorine Substitution for High-Performance Solid-State Lithium Metal Batteries

IF 32.5 1区材料科学

Energy & Environmental Science Pub Date : 2026-10-20 DOI: 10.1039/d6ee05255j

Kewen Tao,Min Zuo,Yanfei Huang

{"title":"Decoupling the Coordination-Decoordination Trade-off in PVDF-Based Electrolytes via Chlorine Substitution for High-Performance Solid-State Lithium Metal Batteries","authors":"Kewen Tao,Min Zuo,Yanfei Huang","doi":"10.1039/d6ee05255j","DOIUrl":"https://doi.org/10.1039/d6ee05255j","url":null,"abstract":"Poly(vinylidene fluoride) (PVDF)-based solid-state polymer electrolytes (SPEs) are promising for high-energy-density solid-state lithium metal batteries (SSLMBs) but are hindered by the inherent trade-off between Li+ coordination for salt dissociation and decoordination for ions transport. This work decouples this dilemma by employing a poly(vinylidene fluoride-co-chlorofluoroethylene) [P(VDF-CFE)] copolymer as a novel SPE matrix. Relative to VDF units, the chlorine substitution in CFE exhibits a lower dipole moment and reduced Li+ adsorption energy, facilitating the timely detachment of Li+ from polymer chains and releasing more Li+ to form aggregated (AGG) species. Concurrently, the increased dielectric constant of P(VDF-CFE) ensures sufficient salt dissociation. In consequence, the P(VDF-CFE) SPE achieves a high room-temperature ionic conductivity (4.17 × 10-4 S/cm) and enables the formation of a LiCl-containing and LiF-rich solid electrolyte interphase (SEI) layer, which offers high ionic conductivity and robust dendrite suppression. The Li//Li symmetric cells show a high critical current density of 1.8 mA·cm-2 and stable cycles for 4000 hours under 0.10 mA cm−2, and retaining stability even at 0.6 mA cm−2. The LiNi0.8Co0.1Mn0.1O2//Li cells retain 71.2% of their capacity after 1200 cycles at 1 C. This work breaks the performance bottleneck of filler-free SPEs and advances the viability of SSLMBs.","PeriodicalId":72,"journal":{"name":"Energy & Environmental Science","volume":"13 1","pages":""},"PeriodicalIF":32.5,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149225876","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Negative energy-consuming thermal management guided by machine learning for year-round electricity generation

IF 32.5 1区材料科学

Energy & Environmental Science Pub Date : 2026-10-20 DOI: 10.1039/d6ee05261d

Zhiwei Li,Yinghong Xu,Xi Wang,Xinglong Pan,Wei Li Ong,Peng Jin,Yi Zhou,Guo Tian,Wanheng Lu,Yi Hou,Ghim Wei Wei Ho

{"title":"Negative energy-consuming thermal management guided by machine learning for year-round electricity generation","authors":"Zhiwei Li,Yinghong Xu,Xi Wang,Xinglong Pan,Wei Li Ong,Peng Jin,Yi Zhou,Guo Tian,Wanheng Lu,Yi Hou,Ghim Wei Wei Ho","doi":"10.1039/d6ee05261d","DOIUrl":"https://doi.org/10.1039/d6ee05261d","url":null,"abstract":"The urban heat island effect intensifies thermal stress in cities and increases electricity demand for cooling. Although rooftop photovoltaics play a key role in decarbonizing urban energy systems, conventional thermal management either consumes additional energy or passively dissipates heat without recovery, limiting net energy benefits. Here, we report a cascade photovoltaic (C-PV) system that reconfigures energy flow within PV, enabling negative energy-consuming thermal management by converting waste heat into additional electricity. Under simulated 1.0 Sun illumination, the C-PV lowers the silicon-based PV operating temperature by ~10 °C (18.2%), enhancing power density by 14.2%. The strategy is also applicable to an emerging perovskite-based cell, where a 5 °C (11.5%) temperature reduction improves the efficiency from 23.5% to 25.1%. Unlike energy-consuming/-neutral cooling approaches, the system achieves net energy gain via ionic thermoelectric coupling and maintains stable operation over one year. These results establish ionic thermoelectric coupling as a new paradigm for solar-thermal management in urban environments.","PeriodicalId":72,"journal":{"name":"Energy & Environmental Science","volume":"395 1","pages":""},"PeriodicalIF":32.5,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149225915","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Low-chloride electrolytes with dual-functional organic cations enable four-electron redox conversion in durable Ah-level zinc–iodine batteries 具有双功能有机阳离子的低氯电解质可在耐用的ah级锌碘电池中实现四电子氧化还原转换

IF 32.5 1区材料科学

Energy & Environmental Science Pub Date : 2026-10-19 DOI: 10.1039/d6ee04666e

Kaiyi Guo,Bibo Han,Wenjie Zhang,Shanjie Cheng,Yu Qiu,Chen Wang,Jingzhen Du,Yi Peng,Xiaohui Yan,Zaichun Liu,Rui Wang,Panpan Zhang,Faxing Wang,Xinhua Zheng,Yuping Wu

{"title":"Low-chloride electrolytes with dual-functional organic cations enable four-electron redox conversion in durable Ah-level zinc–iodine batteries","authors":"Kaiyi Guo,Bibo Han,Wenjie Zhang,Shanjie Cheng,Yu Qiu,Chen Wang,Jingzhen Du,Yi Peng,Xiaohui Yan,Zaichun Liu,Rui Wang,Panpan Zhang,Faxing Wang,Xinhua Zheng,Yuping Wu","doi":"10.1039/d6ee04666e","DOIUrl":"https://doi.org/10.1039/d6ee04666e","url":null,"abstract":"Iodine cathodes with four-electron redox chemistry offer a promising pathway toward ultrahigh energy density in zinc–iodine (Zn–I2) batteries. However, the conventional ultrahigh-concentration chloride (Cl−) electrolytes suffer from intrinsic sluggish Zn2+ transport, while the reported low Cl− electrolytes have the issues of insufficient I+ stabilization and rampant growth of Zn dendrites, thereby severely hindering the practical deployment of four-electron Zn–I2 batteries. Herein, we explore organic quaternary ammonium chloride salts as low-chloride electrolytes and find that 3-chloro-2-hydroxypropyl trimethylammonium chloride (CHPTAC) containing both –OH and –CH3CH2Cl functional groups not only stabilizes I+ very well under low Cl− concentration, but also facilitates the reversibility of four-electron iodine conversion through the reconstruction of the electrolyte hydrogen-bond network, extending the I+ stabilization mechanism beyond the reported conventional halide coordination. Moreover, CHPTAC cations are demonstrated to enable uniform Zn2+ deposition with a preferred (002) crystal-plane orientation. Accordingly, in this low-chloride CHPTAC electrolyte, the Zn–I2 battery maintains a high specific capacity of over 320 mAh g−1 even after 2100 cycles at 2C, which is superior to the state-of-the-art Zn–I2 batteries. Furthermore, at an ultrahigh areal loading of I2 (10 mg cm−2), the assembled Ah-level pouch cell delivers a stable lifespan over 120 cycles. This work provides an effective electrolyte design strategy for durable high-energy aqueous zinc-ion batteries.","PeriodicalId":72,"journal":{"name":"Energy & Environmental Science","volume":"16 1","pages":""},"PeriodicalIF":32.5,"publicationDate":"2026-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149218229","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Sequential Reconstruction of Self-Assembled Monolayers Enables Efficient Perovskite Photovoltaics 自组装单层的顺序重建使高效的钙钛矿光伏发电成为可能

IF 32.5 1区材料科学

Energy & Environmental Science Pub Date : 2026-10-15 DOI: 10.1039/d6ee05195b

Shuangwei Lv,Mingyuan Han,Botong Li,Hanqing Yang,Yunxiao Liao,Liwen Zhang,Xiaohan Chen,Zheng Zou,Xuepeng Liu,Zedong Lin,Wenyong Feng,Changqing Lin,Pengfei Wu,Feng Xiaopeng,Zhipeng Shao,Shuzhang Yang,Mohammad Khaja Nazeeruddin,Yong Ding

{"title":"Sequential Reconstruction of Self-Assembled Monolayers Enables Efficient Perovskite Photovoltaics","authors":"Shuangwei Lv,Mingyuan Han,Botong Li,Hanqing Yang,Yunxiao Liao,Liwen Zhang,Xiaohan Chen,Zheng Zou,Xuepeng Liu,Zedong Lin,Wenyong Feng,Changqing Lin,Pengfei Wu,Feng Xiaopeng,Zhipeng Shao,Shuzhang Yang,Mohammad Khaja Nazeeruddin,Yong Ding","doi":"10.1039/d6ee05195b","DOIUrl":"https://doi.org/10.1039/d6ee05195b","url":null,"abstract":"Carbazole-phosphonic acid-based self-assembled monolayers (SAMs) serves as essential holeselective contacts in perovskite solar cells (PSCs), yet suffer from local aggregation, discontinuous coverage, and poor wettability, resulting in defective buried interfaces and uncontrolled perovskite nucleation. Here, we propose a sequential molecular reconstruction strategy to overcome these limitations. A pre-deposited [4-(3,6-dimethyl-9H-carbazol-9-yl)butyl]phosphonic acid (Me-4PACz) host matrix is post-treated with diphenylphosphinic acid (DPPA). Thermodynamically favorable heteromolecular Me-4PACz-DPPA interactions drive local molecular rearrangement, yielding a denser, and smoother SAM with uniform surface potential. The reconstructed interface markedly improves precursor wettability and moderate nucleation kinetics, leading to large-grain perovskite films with improved crystallographic orientation and reduced formation of PbI 2 . The P=O and P-OH functionalities of DPPA coordinatively passivate undercoordinated Pb 2+ defects and stabilize formamidinium cations via hydrogen bonding and electrostatic interactions.Consequently, PSCs utilizing the reconstructed SAM achieve a champion power conversion efficiency (PCE) of 27.43% (certified efficiency of 27.27%) and retain ~90% of their initial PCE after 2000 h of maximum power point tracking under one-sun illumination at 85±5 °C. This work establishes post-deposition small-molecule SAMs that induce dynamic reconstruction of the buried interface, an effective approach for buried-interface engineering in high-performance optoelectronics.","PeriodicalId":72,"journal":{"name":"Energy & Environmental Science","volume":"188 1","pages":""},"PeriodicalIF":32.5,"publicationDate":"2026-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149173217","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Correction: Crystal size-mediated solute incorporation and solid-solution stability in RuO during acidic oxygen evolution 修正：晶体尺寸介导的溶质掺入和固溶稳定性在酸性氧演化过程中的若

IF 32.5 1区材料科学

Energy & Environmental Science Pub Date : 2026-10-15 DOI: 10.1039/d6ee90094a

Jun Seop Kim,Sangmyeong Lee,Dongho Kim,Sung-Yoon Chung

引用次数: 0

Mechanically heterogeneous alloy enables low-pressure silicon anodes for all-solid-state batteries 机械非均质合金使全固态电池的低压硅阳极成为可能

IF 32.5 1区材料科学

Energy & Environmental Science Pub Date : 2026-10-15 DOI: 10.1039/d6ee04829c

Youlong Sun,Tao Liu,Yuewei Yan,Ziheng Yin,Zhen Ding,Yufan Cui,Lixue Zhou,Xiaowei Wu,Jiahao Xu,Tianpeng Huang,Lang Huang,Yue Zheng,Shanmu Dong,Guanglei Cui

{"title":"Mechanically heterogeneous alloy enables low-pressure silicon anodes for all-solid-state batteries","authors":"Youlong Sun,Tao Liu,Yuewei Yan,Ziheng Yin,Zhen Ding,Yufan Cui,Lixue Zhou,Xiaowei Wu,Jiahao Xu,Tianpeng Huang,Lang Huang,Yue Zheng,Shanmu Dong,Guanglei Cui","doi":"10.1039/d6ee04829c","DOIUrl":"https://doi.org/10.1039/d6ee04829c","url":null,"abstract":"Silicon promises an ideal anode material for all-solid-state lithium-ion battery (ASSLIB) owing to its high capacity, dendrite-free behavior, and low cost. However, the high stack pressures (≥ 50 MPa) typically required to prevent contact deactivation of silicon anode are impractical for large-scale commercialization. Here, we reveal the mechanical design requirements for low-stack-pressure Si-based solid-state anodes and demonstrate low-pressure operation (2 MPa) by introducing mechanically heterogeneous Li1.3Ga, which integrates mixed ionic-electronic conductivity with soft amorphous LixGa for local compliance and rigid crystalline Li1Ga for framework anchoring. This hierarchical soft/hard architecture maintains stable ionic-electronic conducting percolations, suppresses interfacial contact loss and preserves anode integrity. Consequently, the home-made NCM83||Si full cells exhibit a jellyroll specific energy of 337 Wh kg−1 at 2.06 mA cm−2 and sustain stable long-term cycling for over 1200 cycles at 5 MPa, while the pouch cell operates stably at 2 MPa. This work provides a promising pathway toward commercially viable low-stack-pressure silicon anodes for ASSLIBs.","PeriodicalId":72,"journal":{"name":"Energy & Environmental Science","volume":"21 1","pages":""},"PeriodicalIF":32.5,"publicationDate":"2026-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149173134","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Design Rules for Bifunctional Molecules as Perovskite/C Interfacial Passivation: Linking Mechanisms, Efficiency, and Stability 双功能分子作为钙钛矿/碳界面钝化的设计规则：连接机制、效率和稳定性

IF 32.5 1区材料科学

Energy & Environmental Science Pub Date : 2026-10-14 DOI: 10.1039/d6ee02985j

Jann B. Landgraf,Yashika Gupta,Aleksandra Oranskaia,Oliver Fischer,Edward Butler-Caddle,Sofiia Kosar,Adi Prasetio,Christian Schwarz,Christoph Messmer,Sithisak Chanthalavong,Johanna Modes,Fabian Till Thome,Oussama Er-raji,Stefaan De Wolf,Udo Schwingenschlogl,Rebecca L. Milot,Adam D Wright,Patricia Samia Cerian Schulze,Anna Fischer,Stefan W Glunz,Juliane Borchert

{"title":"Design Rules for Bifunctional Molecules as Perovskite/C Interfacial Passivation: Linking Mechanisms, Efficiency, and Stability","authors":"Jann B. Landgraf,Yashika Gupta,Aleksandra Oranskaia,Oliver Fischer,Edward Butler-Caddle,Sofiia Kosar,Adi Prasetio,Christian Schwarz,Christoph Messmer,Sithisak Chanthalavong,Johanna Modes,Fabian Till Thome,Oussama Er-raji,Stefaan De Wolf,Udo Schwingenschlogl,Rebecca L. Milot,Adam D Wright,Patricia Samia Cerian Schulze,Anna Fischer,Stefan W Glunz,Juliane Borchert","doi":"10.1039/d6ee02985j","DOIUrl":"https://doi.org/10.1039/d6ee02985j","url":null,"abstract":"Mitigating non-radiative recombination at the perovskite/C60 interface is critical for achieving high-efficiency perovskite solar cells. A common strategy relies on small organic, mostly amino- or ammonium-functionalized molecules as interfacial layers. Combining these functionalities with carboxylic or phosphonic acids offers a route to target multiple defect types, yet design principles for such bifunctional molecules remain poorly understood. Here, we develop a design framework by systematically varying the functional groups of such molecules. By combining density functional theory, optoelectrical device simulations, and experiment, we link molecular functionality to passivation mechanism, device performance, and stability. While diammonium functionality primarily induces field-effect passivation, phosphonic and carboxylic acids enable chemically selective defect passivation. Furthermore, diammonium-based interlayers deliver strongest recombination suppression, enabling perovskite/silicon tandem solar cells with efficiencies of 30.4%. In contrast, carboxylic acid-based devices show superior stability, revealing a trade-off between passivation strength and operational stability, offering future guidelines for rational design of passivation molecules.","PeriodicalId":72,"journal":{"name":"Energy & Environmental Science","volume":"167 1","pages":""},"PeriodicalIF":32.5,"publicationDate":"2026-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149172461","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0