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Amorphous Mo-doped NiS0.5Se0.5Nanosheets@Crystalline NiS0.5Se0.5Nanorods for High Current-density Electrocatalytic Water Splitting in Neutral Media

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Angewandte Chemie 2022年第6期135卷

作者： Dr. Yang Wang Dr. Xiaopeng Li Dr. Zhong Huang Dr. Haozhi Wang Dr. Zelin Chen Dr. Jinfeng Zhang Prof. Xuerong Zheng Prof. Yida Deng Prof. Wenbin Hu State Key Laboratory of Marine Resource Utilization in South China Sea School of Materials Science and Engineering Hainan University Haikou 570228 P. R. China Contribution: Data curation (lead) Investigation (lead) Methodology (lead) Validation (lead) Writing - original draft (lead) School of Materials Science and Engineering Tianjin Key Laboratory of Building Green Functional Materials Tianjin Chengjian University Tianjin 300384 China Contribution: Formal analysis (equal) State Key Laboratory of Marine Resource Utilization in South China Sea College of Information and Communication Engineering Hainan University Haikou 570228 P. R. China Contribution: Methodology (equal) Software (equal) Validation (equal) Contribution: Methodology (equal) Software (equal) School of Materials Science and Engineering Tianjin Key Laboratory of Composite and Functional Materials Key Laboratory of Advanced Ceramics and Machining Technology of Ministry of Education Tianjin University Tianjin 300072 P. R. China Contribution: Methodology (equal) Contribution: Conceptualization (equal) Investigation (equal) Supervision (equal) Contribution: Funding acquisition (lead) Supervision (equal) Contribution: Funding acquisition (supporting)

It is vitally important to develop highly active, robust and low-cost transition metal-based electrocatalysts for overall water splitting in neutral solution especially at large current density. In this work, amorphous Mo-doped NiS 0.5 Se 0.5 nanosheets@crystalline NiS 0.5 Se 0.5 nanorods (Am−Mo−NiS 0.5 Se 0.5 ) was synthesized using a facil one-step strategy. In phosphate buffer saline solution, the Am−Mo−NiS 0.5 Se 0.5 shows tiny overpotentials of 48 and 209 mV for hydrogen evolution reaction (HER), 238 and 514 mV for oxygen evolution reaction (OER) at 10 and 1000 mA cm −2 , respectively. Moreover, Am−Mo−NiS 0.5 Se 0.5 delivers excellent stability for at least 300 h without obvious degradation. Theoretical calculations revealed that the Ni sites in the defect-rich amorphous structure of Am−Mo−NiS 0.5 Se 0.5 owns higher electron state density and strengthened the binding energy of H 2 O, which will optimize H adsorption/desorption energy barriers and reduce the adsorption energy of OER determining step.

关键词： Amorphous Crystalline High-Current-Density Neutral Environment Water Splitting

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Biaxially-Strained Phthalocyanine at Polyoxometalate@Carbon Nanotube Heterostructure Boosts Oxygen Reduction Catalysis

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Angewandte Chemie 2023年第42期135卷

作者： Prof. Sheng Zhu Lingtong Ding Xuehuan Zhang Kun Wang Prof. Xiao Wang Prof. Feng Yang Prof. Gaoyi Han Institute of Molecular Science Key Lab of Materials for Energy Conversion and Storage of Shanxi Province Key Laboratory of Chemical Biology and Molecular Engineering of Education Ministry Shanxi University Taiyuan 030006 China Institute for Carbon-Based Thin Film Electronics Peking University Shanxi (ICTFE-PKU) Taiyuan 030012 China Contribution: Formal analysis (lead) Funding acquisition (lead) Methodology (lead) Resources (lead) Writing - original draft (lead) Writing - review & editing (lead) Institute of Technology for Carbon Neutrality Shenzhen Institute of Advanced Technology Chinese Academy of Sciences Shenzhen 518055 China Contribution: Data curation (equal) Methodology (equal) Validation (equal) Visualization (equal) Contribution: Formal analysis (supporting) Investigation (supporting) Department of Chemistry Southern University of Science and Technology Shenzhen 518055 China Contribution: Formal analysis (equal) Funding acquisition (supporting) Methodology (supporting) Visualization (equal) Writing - review & editing (supporting) Contribution: Funding acquisition (supporting) Investigation (equal) Methodology (equal) Writing - review & editing (supporting) Contribution: Project administration (supporting) Supervision (equal)

Iron phthalocyanine (FePc) with unique FeN 4 site has attracted increasing interests as a promising non-precious catalyst. However, the plane symmetric structure endows FePc with undesired catalytic performance toward the oxygen reduction reaction (ORR). Here, we report a novel one-dimensional heterostructured ORR catalyst by coupling FePc at polyoxometalate-encapsulated carbon nanotubes (FePc-{PW 12 }@NTs) using host-guest chemistry. The encapsulation of polyoxometalates can induce a local tensile strain of single-walled NTs to strengthen the interactions with FePc. Both the strain and curvature effects of {PW 12 }@NT scaffold tune the geometric structure and electronic localization of FeN 4 centers to enhance the ORR catalytic performance. As expected, such a heterostructured FePc-{PW 12 }@NT electrocatalyst exhibits prominent durability, methanol tolerance, and ORR activity with a high half-wave potential of 0.90 V and a low Tafel slope of 30.9 mV dec −1 in alkaline medium. Besides, the assembled zinc-air battery demonstrates an ultrahigh power density of 280 mW cm −2 , excellent charge/discharge ability and long-term stability over 500 h, outperforming that of the commercial Pt/C+IrO 2 cathode. This study offers a new strategy to design novel heterostructured catalysts and opens a new avenue to regulate the electrocatalytic performance of phthalocyanine molecules.

关键词： Carbon Nanotubes Electrocatalyst Oxygen Reduction Phthalocyanine Polyoxometalates

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Impact of Strain Relaxation on 2D Ruddlesden–Popper Perovskite Solar Cells

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Angewandte Chemie 2022年第36期134卷

作者： Qian Cheng Boxin Wang Gaosheng Huang Yanxun Li Dr. Xing Li Dr. Jieyi Chen Shengli Yue Kang Li Dr. Hong Zhang Prof. Yuan Zhang Prof. Huiqiong Zhou CAS Key Laboratory of Nanosystem and Hierarchical Fabrication CAS Center for Excellence in Nanoscience National Center for Nanoscience and Technology Beijing 100191 China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of Sciences Beijing 100049 China Contribution: Data curation (lead) Investigation (lead) Methodology (lead) Writing - original draft (lead) Contribution: Investigation (supporting) Supervision (supporting) Contribution: Investigation (supporting) Software (supporting) Contribution: Methodology (supporting) School of Chemistry Beijing Advanced Innovation Center for Biomedical Engineering Beihang University Beijing 100191 China Contribution: Investigation (supporting) Contribution: Investigation (supporting) Methodology (supporting) Contribution: Investigation (supporting) Writing - review & editing (supporting) Contribution: Funding acquisition (supporting) Supervision (supporting) Writing - review & editing (supporting) Contribution: Funding acquisition (lead) Project administration (lead) Writing - review & editing (lead)

Although the photovoltaic performance of perovskite solar cells (PSCs) has reached the commercial standards, the unsatisfactory stability limits their further application. Hydrophobic interface and encapsulation can block the damage of water and oxygen, while the instability induced by intrinsic residual strain remains inevitable. Here, the residual strain in a two-dimensional (2D) Ruddlesden–Popper (RP) perovskite film is investigated by X-ray diffraction and atomic force microscopy. It's found that the spacer cations contribute to the residual strain even though they are not in the inorganic cages. Benefited from strain relaxation, the film quality is improved, leading to suppressed recombination, promoted charge transport and enhanced efficiency. More significantly, the strain-released devices maintain 86 % of the initial efficiency after being kept in air with 85 % relative humidity (RH) for 1080 h, 82 % under maximum power point (MPP) tracking at 50 °C for 804 h and 86 % after continuous heating at 85 °C for 1080 h.

关键词： Perovskites Ruddlesden–Popper Solar Cells Stability Strain Relaxation

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Double-Cable Conjugated Polymers with Pendent Near-Infrared Electron Acceptors for Single-Component Organic Solar Cells

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Angewandte Chemie 2022年第35期134卷

作者： Shijie Liang Baiqiao Liu Dr. Safakath Karuthedath Jing Wang Dr. Yakun He Wen Liang Tan Hao Li Prof. Yunhua Xu Prof. Ning Li Prof. Jianhui Hou Prof. Zheng Tang Prof. Frédéric Laquai Prof. Christopher R. McNeill Prof. Christoph J. Brabec Prof. Weiwei Li Beijing Advanced Innovation Center for Soft Matter Science and Engineering & State Key Laboratory of Organic-Inorganic Composites Beijing University of Chemical Technology Beijing 100029 China Contribution: Data curation (lead) Formal analysis (lead) Investigation (equal) Writing - original draft (supporting) Writing - review & editing (supporting) Department of Chemistry School of Science Beijing Jiaotong University Beijing 100044 P. R. China KAUST Solar Center (KSC) Physical Sciences and Engineering Division (PSE) Material Science and Engineering Program (MSE) King Abdullah University of Science and Technology (KAUST) Thuwal 23955-6900 Kingdom of Saudi Arabia Contribution: Data curation (supporting) Formal analysis (supporting) Investigation (supporting) Writing - original draft (supporting) Writing - review & editing (supporting) Center for Advanced Low-dimension Materials College of Materials Science and Engineering Donghua University Shanghai 201620 P. R. China Contribution: Data curation (supporting) Formal analysis (supporting) Investigation (supporting) Methodology (supporting) Writing - review & editing (supporting) Institute of Materials for Electronics and Energy Technology (i-MEET) Friedrich-Alexander-Universität Erlangen-Nürnberg Martensstrasse 7 91058 Erlangen Germany Contribution: Data curation (supporting) Formal analysis (supporting) Investigation (supporting) Methodology (supporting) Writing - original draft (supporting) Writing - review & editing (supporting) Department of Materials Science and Engineering Monash University Wellington Road Clayton Victoria 3800 Australia State Key Laboratory of Polymer Physics and Chemistry Beijing National Laboratory for Molecular Sciences Institute of Chemistry Chinese Academy of Sciences Beijing 100190 P. R. China Contribution: Data curation (supporting) Formal analysis (supporting) Writing - review & editing (supporting) Contribution: Funding acquisition (supporting) Writing - review & editing (supportin

Double-cable conjugated polymers with near-infrared (NIR) electron acceptors are synthesized for use in single-component organic solar cells (SCOSCs). Through the development of a judicious synthetic pathway, the highly sensitive nature of the 2-(3-oxo-2,3-dihydroinden-1-ylidene)malononitrile (IC)-based electron acceptors in basic and protonic solvents is overcome. In addition, an asymmetric design motif is adopted to optimize the packing of donor and acceptor segments, enhancing charge separation efficiency. As such, the new double-cable polymers are successfully applied in SCOSCs, providing an efficiency of over 10 % with a broad photo response from 300 to 850 nm and exhibiting excellent thermal/light stability. These results demonstrate the powerful design of NIR-acceptor-based double-cable polymers and will enable SCOSCs to enter a new stage.

关键词： Double-Cable Conjugated Polymers Electron Acceptors Near Infrared Single Component Solar Cells

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Double Confinement Hydrogel Network Enables Continuously Regenerative Solar-to-Hydrogen Conversion

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Angewandte Chemie 2022年第42期134卷

作者： Dr. Haili Qin Na Li Hou-Ming Xu Qiu-Yan Guo Prof. Huai-Ping Cong Prof. Shu-Hong Yu Anhui Province Key Laboratory of Advanced Catalytic Materials and Reaction Engineering School of Chemistry and Chemical Engineering Hefei University of Technology Hefei 230009 P. R. China Contribution: Data curation (lead) Formal analysis (lead) Funding acquisition (supporting) Investigation (lead) Methodology (equal) Writing - original draft (lead) Writing - review & editing (equal) Contribution: Data curation (equal) Formal analysis (equal) Investigation (equal) Methodology (equal) Contribution: Investigation (supporting) Contribution: Conceptualization (equal) Funding acquisition (equal) Supervision (equal) Writing - original draft (equal) Department of Chemistry Institute of Biomimetic Materials & Chemistry Anhui Engineering Laboratory of Biomimetic Materials Division of Nanomaterials and Chemistry Hefei National Research Center for Physical Sciences at the Microscale University of Science and Technology of China Hefei 230026 P. R. China

Soft matter catalyst system allowing controllable manipulation of the organized nanostructure and surface property holds the potential for renewable energy. Here we demonstrate the construction of a continuously regenerative hydrogel photocatalyst that confines the metal-thiolate coordination induced nanocavity into robust micro-sized spongy network for water splitting. Thanks to low vaporization enthalpy and fast proton mobility of water molecules confining in nanocavities, the composite delivers outstanding photocatalytic H 2 production (TOF of 4568 H 2 h −1 ), nearly 4.5 times higher than that on the catalyst without confinements. Incorporating with conductive polymers, the TOF is substantially improved to 7819 H 2 h −1 . Impressively, continuous regeneration is for the first time achieved with H 2 production retention improved from 24 % to 72 % by regulating optically-active catalyst surfaces. This optical regeneration method provides new avenues for sustainable solar energy conversion.

关键词： Catalyst Regeneration Hydrogel Nanoconfinement Effect Photocatalytic H2 Evolution Pt-SR

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Synthesis of Fully Exposed Single-Atom-Layer Metal Clusters on 2D Ordered Mesoporous TiO2Nanosheets

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Angewandte Chemie 2022年第43期134卷

作者： Linlin Duan Dr. Chin-Te Hung Dr. Jinxiu Wang Dr. Changyao Wang Dr. Bing Ma Dr. Wei Zhang Dr. Yuzhu Ma Dr. Zaiwang Zhao Chaochao Yang Dr. Tiancong Zhao Dr. Liang Peng Dr. Di Liu Prof. Dr. Dongyuan Zhao Prof. Wei Li Laboratory of Advanced Materials Department of Chemistry Shanghai Key Lab of Molecular Catalysis and Innovative Materials State Key Laboratory of Molecular Engineering of Polymers iChEM College of Chemistry and Materials Science Fudan University Shanghai 200433 P. R. China Contribution: Data curation (lead) Formal analysis (lead) Writing - original draft (lead) Writing - review & editing (lead) Contribution: Data curation (equal) Formal analysis (equal) Investigation (equal) Writing - review & editing (equal) Contribution: Data curation (equal) Formal analysis (equal) Contribution: Data curation (equal) Formal analysis (equal) Investigation (equal) Contribution: Data curation (equal) Investigation (equal) Contribution: Data curation (equal) Formal analysis (equal) Methodology (equal) Contribution: Funding acquisition (equal) Investigation (equal) Supervision (equal) Writing - review & editing (equal) Contribution: Conceptualization (lead) Investigation (lead) Supervision (lead) Writing - review & editing (lead)

A sulfhydryl monomicelles interfacial assembly strategy is presented for the synthesis of fully exposed single-atom-layer Pt clusters on 2D mesoporous TiO 2 (SAL-Pt@mTiO 2 ) nanosheets. This synthesis features the introduction of the sulfhydryl group in monomicelles to finely realize the controllable co-assembly process of Pt precursors within ordered mesostructures. The resultant SAL-Pt@mTiO 2 shows uniform SAL Pt clusters (≈1.2 nm) anchored in ultrathin 2D nanosheets (≈7 nm) with a high surface area (139 m 2 g −1 ), a large pore size (≈25 nm) and a high dispersion (≈99 %). Moreover, this strategy is universal for the synthesis of other SAL metal clusters (Pd and Au) on 2D mTiO 2 with high exposure and accessibility. When used as a catalyst for hydrogenation of 4-nitrostyrene, the SAL-Pt@mTiO 2 shows a high catalytic activity (TOF up to 2424 h −1 ), 100 % selectivity for 4-aminostyrene, good stability, and anti-resistance to thiourea poisoning under relatively mild conditions (25 °C, 10 bar).

关键词： Mesoporous Materials Metal Clusters Selective Hydrogenation Single-Atom-Layer Two-Dimensional

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Boosting Reactive Oxygen Species Generation Using Inter-Facet Edge Rich WO3Arrays for Photoelectrochemical Conversion

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Angewandte Chemie 2022年第1期135卷

作者： He Li Cheng Lin Yilong Yang Chaoran Dong Prof. Yulin Min Prof. Xiaoqin Shi Prof. Luyang Wang Prof. Siyu Lu Prof. Kan Zhang School of Materials Science and Engineering and School of Chemistry and Chemical Engineering Nanjing University of Science and Technology Nanjing 210094 China Contribution: Data curation (lead) Investigation (equal) Methodology (equal) Writing - original draft (equal) Contribution: Investigation (lead) Methodology (equal) Writing - original draft (equal) Contribution: Formal analysis (equal) Shanghai Key Laboratory of Materials Protection and Advanced Materials in Electric Power Shanghai University of Electric Power Shanghai 200090 P. R. China Contribution: Investigation (supporting) Writing - review & editing (supporting) Contribution: Software (lead) College of New Materials and New Energies Shenzhen Technology University Shenzhen Guangdong 518118 P. R. China Contribution: Methodology (supporting) Supervision (supporting) Writing - review & editing (supporting) Green Catalysis Center and College of Chemistry Zhengzhou University Zhengzhou 450000 P. R. China Contribution: Supervision (equal) Contribution: Supervision (lead) Writing - review & editing (lead)

Water oxidation reaction leaves room to be improved in the development of various solar fuel productions, because of the kinetically sluggish 4-electron transfer process of oxygen evolution reaction. In this work, we realize reactive oxygen species (ROS), H 2 O 2 and OH⋅, formations by water oxidation with total Faraday efficiencies of more than 90 % by using inter-facet edge (IFE) rich WO 3 arrays in an electrolyte containing CO 3 2− . Our results demonstrate that the IFE favors the adsorption of CO 3 2− while reducing the adsorption energy of OH⋅, as well as suppresses surface hole accumulation by direct 1-electron and indirect 2-electron transfer pathways. Finally, we present selective oxidation of benzyl alcohol by in situ using the formed OH⋅, which delivers a benzaldehyde production rate of ≈768 μmol h −1 with near 100 % selectivity. This work offers a promising approach to tune or control the oxidation reaction in an aqueous solar fuel system towards high efficiency and value-added product.

关键词： Charge Transfer Oxygenation Photocatalysis Radicals Water Splitting

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A Molybdenum Disulfide Nanozyme with Charge-Enhanced Activity for Ultrasound-Mediated Cascade-Catalytic Tumor Ferroptosis

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Angewandte Chemie 2022年第11期135卷

作者： Longwei Wang Xiaodi Zhang Zhen You Zhongwei Yang Dr. Mengyu Guo Jiawei Guo He Liu Xiaoyu Zhang Zhuo Wang Prof. Aizhu Wang Prof. Yawei Lv Dr. Jian Zhang Prof. Xin Yu Prof. Jing Liu Prof. Chunying Chen CAS Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety & CAS Center for Excellence in Nanoscience National Center for Nanoscience and Technology of China University of Chinese Academy of Science Beijing 100190 China Key Laboratory of Resource Biology and Biotechnology in Western China Ministry of Education School of Medicine Northwest University Xi'an 710069 China Contribution: Data curation (lead) Formal analysis (lead) Investigation (lead) Methodology (lead) Institute for Advanced Interdisciplinary Research School of Chemistry and Chemical Engineering University of Jinan Jinan 250022 China Contribution: Data curation (equal) Contribution: Investigation (equal) Methodology (equal) Contribution: Formal analysis (supporting) Contribution: Methodology (supporting) Contribution: Investigation (supporting) Contribution: Formal analysis (supporting) Software (lead) School of Physics and Electronics Hunan University Changsha 410082 China Contribution: Software (lead) Department of Biology and Biological Engineering Chalmers University of Technology Kemivägen 10 41296 Göteborg Sweden Contribution: Data curation (lead) Formal analysis (lead) Writing - original draft (lead) Contribution: Data curation (lead) Formal analysis (lead) Funding acquisition (equal) Writing - original draft (equal) Writing - review & editing (lead) Contribution: Conceptualization (lead) Funding acquisition (lead) Writing - review & editing (lead)

The deficient catalytic activity of nanozymes and insufficient endogenous H 2 O 2 in the tumor microenvironment (TME) are major obstacles for nanozyme-mediated catalytic tumor therapy. Since electron transfer is the basic essence of catalysis-mediated redox reactions, we explored the contributing factors of enzymatic activity based on positive and negative charges, which are experimentally and theoretically demonstrated to enhance the peroxidase (POD)-like activity of a MoS 2 nanozyme. Hence, an acidic tumor microenvironment-responsive and ultrasound-mediated cascade nanocatalyst (BTO/MoS 2 @CA) is presented that is made from few-layer MoS 2 nanosheets grown on the surface of piezoelectric tetragonal barium titanate (T-BTO) and modified with pH-responsive cinnamaldehyde (CA). The integration of pH-responsive CA-mediated H 2 O 2 self-supply, ultrasound-mediated charge-enhanced enzymatic activity, and glutathione (GSH) depletion enables out-of-balance redox homeostasis, leading to effective tumor ferroptosis with minimal side effects.

关键词： Ferroptosis Nanozymes Reactive Oxygen Species Tumor Therapy

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Polymeric Carbon Nitride with Chirality Inherited from Supramolecular Assemblies

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Angewandte Chemie 2023年第40期135卷

作者： Adi Azoulay Sapir Shekef Aloni Prof. Lidan Xing Ayelet Tashakory Prof. Yitzhak Mastai Prof. Menny Shalom Department of Chemistry and Ilse Katz Institute for Nanoscale Science and Technology Ben-Gurion University of the Negev Beer-Sheva 8410501 Israel Contribution: Conceptualization (lead) Data curation (lead) Formal analysis (lead) Writing - original draft (lead) Department of Chemistry and Institute of Nanotechnology and Advanced Materials Bar-Ilan University Ramat-Gan 5290002 Israel Contribution: Conceptualization (equal) Data curation (equal) Formal analysis (equal) Writing - original draft (equal) School of Chemistry South China Normal University Guangzhou 510006 China Contribution: Data curation (supporting) Formal analysis (supporting) Methodology (supporting) Software (supporting) Writing - review & editing (supporting) Contribution: Data curation (supporting) Formal analysis (supporting) Investigation (supporting) Writing - review & editing (supporting) Contribution: Conceptualization (equal) Data curation (supporting) Project administration (equal) Resources (equal) Supervision (equal) Writing - review & editing (equal) Contribution: Conceptualization (lead) Data curation (equal) Funding acquisition (lead) Project administration (lead) Supervision (lead) Writing - review & editing (lead)

The facile synthesis of chiral materials is of paramount importance for various applications. Supramolecular preorganization of monomers for thermal polymerization has been proven as an effective tool to synthesize carbon and carbon nitride-based (CN) materials with ordered morphology and controlled properties. However, the transfer of an intrinsic chemical property, such as chirality from supramolecular assemblies to the final material after thermal condensation, was not shown. Here, we report the large-scale synthesis of chiral CN materials capable of enantioselective recognition. To achieve this, we designed supramolecular assemblies with a chiral center that remains intact at elevated temperatures. The optimized chiral CN demonstrates an enantiomeric preference of ca. 14 %; CN electrodes were also prepared and show stereoselective interactions with enantiomeric probes in electrochemical measurements. By adding chirality to the properties transferrable from monomers to the final product of a thermal polymerization, this study confirms the potential of using supramolecular precursors to produce carbon and CN materials and electrodes with designed chemical properties.

关键词： Carbon Nitride Chiral Recognition Chirality Enantioselective Material Supramolecular Assembly

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Managing Multiple Halide-Related Defects for Efficient and Stable Inorganic Perovskite Solar Cells

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Angewandte Chemie 2023年第30期135卷

作者： Zhiteng Wang Prof. Qingwen Tian Hao Zhang Prof. Huidong Xie Yachao Du Lei Liu Xiaolong Feng Adel Najar Xiaodong Ren Prof. Shengzhong (Frank) Liu Key Laboratory of Applied Surface and Colloid Chemistry Ministry of Education Shaanxi Key Laboratory for Advanced Energy Devices Shaanxi Engineering Lab for Advanced Energy Technology School of Materials Science and Engineering Shaanxi Normal University Xi'an 710119 P. R. China Contribution: Conceptualization (lead) Data curation (lead) Formal analysis (lead) Investigation (lead) Contribution: Conceptualization (lead) Funding acquisition (lead) Project administration (lead) Supervision (lead) Validation (lead) Writing - original draft (lead) Writing - review & editing (lead) Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of Sciences Beijing 100049 P. R. China Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian 116023 P. R. China Contribution: Data curation (supporting) Formal analysis (supporting) Investigation (supporting) School of Chemistry and Chemical Engineering Xi'an University of Architecture and Technology Xi'an 710055 P. R. China Contribution: Formal analysis (supporting) Validation (supporting) Contribution: Data curation (supporting) Formal analysis (supporting) Contribution: Data curation (supporting) Formal analysis (supporting) Methodology (supporting) Resources (supporting) Department of Physics College of Science United Arab Emirates University Al Ain 15551 United Arab Emirates Contribution: Supervision (supporting) Validation (supporting) Writing - review & editing (supporting) Contribution: Data curation (supporting) Formal analysis (supporting) Methodology (supporting) Contribution: Funding acquisition (lead) Project administration (lead) Validation (lead) Writing - review & editing (lead)

Halide-related surface defects on inorganic halide perovskite not only induce charge recombination but also severely limit the long-term stability of perovskite solar cells. Herein, adopting density functional theory calculation, we verify that iodine interstitials (I i ) has a low formation energy similar to that of the iodine vacancy (V I ) and is also readily formed on the surface of all-inorganic perovskite, and it is regarded to function as an electron trap. We screen a specific 2,6-diaminopyridine (2,6-DAPy) passivator, which, with the aid of the combined effects from halogen-N pyridine and coordination bonds, not only successfully eliminates the I i and dissociative I 2 but also passivates the abundant V I . Furthermore, the two symmetric neighboring -NH 2 groups interact with adjacent halides of the octahedral cluster by forming hydrogen bonds, which further promotes the adsorption of 2,6-DAPy molecules onto the perovskite surface. Such synergetic effects can significantly passivate harmful iodine-related defects and undercoordinated Pb 2+ , prolong carrier lifetimes and facilitate the interfacial hole transfer. Consequently, these merits enhance the power-conversion efficiency (PCE) from 19.6 % to 21.8 %, the highest value for this type of solar cells, just as importantly, the 2,6-DAPy-treated CsPbI 3− x Br x films show better environmental stability.

关键词： All-Inorganic Perovskite CsPbI3−xBrx Defect Passivation Iodine-Related Defects Solar Cells

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