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The Sb-N charge transfer bridge over Cs_(3)Sb_(2)Br_(9)/Sb-C_(3)N_(4)Z-scheme heterojunction for boosting photocatalytic CO_(2)reduction

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Science China Materials 2024年第10期67卷 3176-3184页

作者： Hao-Kun Wang Meng-Ran Zhang Ke Su Zhao-Lei Liu Yan-Fei Mu Fu-Quan Bai Min Zhang Tong-Bu Lu MOE International Joint Laboratory of Materials Microstructure Institute for New Energy Materials and Low Carbon TechnologiesSchool of Materials Science and EngineeringTianjin University of TechnologyTianjin 300384China School of chemistry and Chemical Engineering Yangzhou UniversityYangzhou 225009China institute of theoretical chemistry College of ChemistryJilin UniversityChangchun 130012China

Developing highly efficient heterostructural photocatalysts for direct CO_(2)reduction coupled with water oxidation remains challenging,the key to which is to establish an efficient interfacial charge transport ***,we present a Cs_(3)Sb_(2)Br_(9)/Sb–C_(3)N_(4)Z-scheme heterojunction prepared with an in-situ growth method based on the Sb atomic pinning *** revealed by the analysis of experimental and theoretical calculation results,the introduction of Sb anchors on C_(3)N_(4)leads to the formation of an Sb–N charge transfer bridge between Cs_(3)Sb_(2)Br_(9)and C_(3)N_(4),promoting interfacial charge communication over Cs_(3)Sb_(2)Br_(9)/Sb–C_(3)N_(4)***,it can induce the heterojunction interfacial charge transfer pathway between Cs_(3)Sb_(2)Br_(9)and C_(3)N_(4)to change from type II to the type Z-scheme,enabling the change of the catalytic site from C_(3)N_(4)to Cs_(3)Sb_(2)Br_(9),thus promoting the CO_(2)*** a result,Cs_(3)Sb_(2)Br_(9)/Sb–C_(3)N_(4)achieves efficient CO_(2)to CO photocatalytic conversion using water as the electron source under simulated solar light irradiation(100 mW·cm^(−2)),with the yield of 198.4μmol·g^(−1)·h^(−1),which is nearly 3-fold and 9-fold over the counterpart synthesized catalyst without Sb anchors(Cs_(3)Sb_(2)Br_(9)/g–C_(3)N_(4))and pure g–C_(3)N_(4),*** work provides a new alternative solution for the design of highly efficient heterojunction photocatalysts.

关键词： photocatalytic CO_(2)reduction charge transfer Z-scheme heterojunction Cs3Sb2Br9 g-C3N4

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Spin effect on redox acceleration and regioselectivity in Fe-catalyzed alkyne hydrosilylation

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National Science Review 2024年第2期11卷 155-167页

作者： Peng He Meng-Yang Hu Jin-Hong Li Tian-Zhang Qiao Yi-Lin Lu Shou-Fei Zhu Frontiers Science Center for New Organic Matter State Key Laboratory and Institute of Elemento-Organic Chemistry Nankai University

Iron catalysts are ideal transition metal catalysts because of the Earths abundant, cheap, biocompatible features of iron salts. Iron catalysts often have unique open-shell structures that easily undergo spin crossover in chemical transformations, a feature rarely found in noble metal catalysts. Unfortunately, little is known currently about how the open-shell structure and spin crossover affect the reactivity and selectivity of iron catalysts, which makes the development of iron catalysts a low efficient trial-and-error program. In this paper, a combination of experiments and theoretical calculations revealed that the iron-catalyzed hydrosilylation of alkynes is typical spin-crossover catalysis. Deep insight into the electronic structures of a set of well-defined open-shell active formal Fe(0) catalysts revealed that the spin-delocalization between the iron center and the 1,10-phenanthroline ligand effectively regulates the iron center's spin and oxidation state to meet the opposite electrostatic requirements of oxidative addition and reductive elimination, respectively,and the spin crossover is essential for this electron transfer process. The triplet transition state was essential for achieving high regioselectivity through tuning the nonbonding interactions. These findings provide an important reference for understanding the effect of catalyst spin state on reaction. It is inspiring for the development of iron catalysts and other Earth-abundant metal catalysts, especially from the point of view of ligand development.

关键词： spin effect spin-delocalization spin crossover iron-catalysis alkyne hydrosilylation

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Rational design of vitamin C/defective carbon van der Waals heterostructure for enhanced activity,durability and storage stability toward oxygen reduction reaction

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Journal of Energy chemistry 2024年第1期88卷 103-111,I0003页

作者： Ruiqi Cheng Kaiqi Li Huanxin Li Tianshuo Zhao Yibo Wang Qingyue Xue Jiao Zhang Chaopeng Fu Shanghai Key Laboratory of Advanced High-temperature Materials and Precision Forming School of Materials Science and EngineeringShanghai Jiao Tong UniversityShanghai 200240China Christopher Ingold Laboratory Department of ChemistryUniversity College LondonLondon WC1H 0AJUK Department of chemistry Physical&Theoretical Chemistry LaboratoryUniversity of OxfordSouth Parks RoadOxford OX13QZUK

Metal-free defective carbon materials with abundant active sites have been widely studied as low-cost and efficient oxygen reduction reaction(ORR)electrocatalysts in metal-air ***,the active sites in defective carbon are easily subjected to serious oxidation or hydroxylation during ORR or storage,leading to rapid degradation of ***,we design a van der Waals heterostructure comprised of vitamin C(VC)and defective carbon(DC)to not only boost the activity but also enhance the durability and storage stability of the DC-VC *** formation of VC van der Waals between DC and VC is demonstrated to be an effective strategy to protect the defect active sites from oxidation and hydroxylation degradation,thus significantly enhancing the electrochemical durability and storage anti-aging ***,the DC-VC van der Waals can reduce the reaction energy barrier to facilitate the *** findings are also confirmed by operando Fourier transform infrared spectroscopy and density functional theory *** is necessary to mention that the preparation of this DC-VC electrocatalyst can be scaled up,and the ORR performance of the largely produced electrocatalyst is demonstrated to be very ***,the DC-VC-based aluminum-air batteries display very competitive power density with good performance maintenance.

关键词： Van der Waals heterostructure Oxygen reduction reaction Stability Scalable production Aluminum-air battery

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Enhanced Redox Electrocatalysis in High‑Entropy Perovskite Fluorides by Tailoring d–p Hybridization

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Nano-Micro Letters 2024年第3期16卷 333-350页

作者： Xudong Li Zhuomin Qiang Guokang Han Shuyun Guan Yang Zhao Shuaifeng Lou Yongming Zhu Department of Applied chemistry Harbin Institute of Technology at WeihaiWeihai 264209People’s Republic of China MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage School of Chemistry and Chemical EngineeringHarbin Institute of TechnologyHarbin 150001People’s Republic of China

High-entropy catalysts featuring exceptional properties are,in no doubt,playing an increasingly significant role in aprotic lithium-oxygen *** extensive effort devoted to tracing the origin of their unparalleled performance,the relationships between multiple active sites and reaction intermediates are still ***,enlightened by theoretical screening,we tailor a high-entropy perovskite fluoride(KCoMnNiMgZnF_(3)-HEC)with various active sites to overcome the limitations of conventional catalysts in redox *** entropy effect modulates the d-band center and d orbital occupancy of active centers,which optimizes the d–p hybridization between catalytic sites and key intermediates,enabling a moderate adsorption of LiO_(2)and thus reinforcing the reaction *** a result,the Li–O2 battery with KCoMnNiMgZnF_(3)-HEC catalyst delivers a minimal discharge/charge polarization and long-term cycle stability,preceding majority of traditional catalysts *** encouraging results provide inspiring insights into the electron manipulation and d orbital structure optimization for advanced electrocatalyst.

关键词： Lithium-oxygen batteries KCoMnNiMgZnF_(3)-HEC perovskite fluoride Entropy effect Catalytic kinetics d-p orbital hybridization

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Selective oxygen electroreduction to hydrogen peroxide in acidic media:The superiority of single-atom catalysts

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Nano Research 2024年第6期17卷 4668-4681页

作者： Ergui Luo Tongtong Yang Jingyi Liang Yuhong Chang Junming Zhang Tianjun Hu Junjie Ge Jianfeng Jia Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education School of Chemistry and Materials ScienceShanxi Normal UniversityTaiyuan 030032China School of chemistry and Materials Science University of Science and Technology of ChinaHefei 230026China State Key Laboratory of Electroanalytic chemistry Jilin Province Key Laboratory of Low Carbon Chemistry PowerChangchun Institute of Applied ChemistryChinese Academy of SciencesChangchun 130022China

Two-electron oxygen reduction reaction(2e-ORR)provides an environmentally friendly direction for the on-site production of hydrogen peroxide(H_(2)O_(2)).Central to this technology is the exploitation of efficient,economical,and safe 2e-ORR *** overview starts with the fundamental chemistry of ORR to highlight the decisive role of adsorbing intermediates on the reaction pathway and activity,followed by a comprehensive survey of the tuning strategies to favor 2e-ORR on traditional precious *** latest achievements in designing efficient and selective precious-metal-based single-atom catalysts(SACs)and metal-nitrogen-carbon(M-Nx/C)catalysts,from the aspects of material synthesis,theoretical calculations,and mass transport promotion,are systematically *** introductions on the evaluation metrics for 2e-ORR catalysts and the primary reactor designs for cathodic H_(2)O_(2)synthesis are also *** conclude this review with an outlook on the challenges and direction of efforts to advance electrocatalytic 2e-ORR into realistic H_(2)O_(2)production.

关键词： oxygen reduction reaction H_(2)O_(2)production single-atom catalysts selectivity

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theoretical study of interactions between human adult hemoglobin and acetate ion by polarizable force field and fragmentation quantum chemistry methods

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Science China chemistry 2009年第11期52卷 1925-1931页

作者： YAN XiuFen JIANG Nan MA Jing School of chemistry and Chemical Engineering Institute of Theoretical and Computational ChemistryKey Laboratory of Mesoscopic Chemistry of MOENanjing UniversityNanjing 210093China

A series of theoretical approaches,including conventional FF03 and FF03-based polarization model,as well as the generalized energy-based fragmentation(GEBF) quantum chemistry method,have been applied to investigate the interactions between acetate ion(CH3COO-) and the α-subunit of human adult hemoglobin(designated as Hb-α) at four binding sites(Lys16,Lys90,Arg92,and Lys127),*** FF03-based polarizable force fields show that the interaction energies between the CH3COO-group and Hb-α follow the trend of Arg92>Lys127>Lys90>*** complexation of CH3COO-with Hb-α is governed by the long-range electrostatic interactions and steric effect.

关键词： polarization model fragmentation QM method hemoglobin interaction

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Single-crystalline hole-transporting layers for efficient and stable organic light-emitting devices

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Light(Science & Applications) 2024年第7期13卷 1341-1353页

作者： Gao-Da Ye Ran Ding Su-Heng Li Lei Ni Shu-Ting Dai Nian-Ke Chen Yue-Feng Liu Runda Guo Lei Wang Xian-Bin Li Bin Xu Jing Feng State Key Laboratory of Integrated Optoelectronics College of Electronic Science and EngineeringJilin University2699 Qianjin Street130012 ChangchunChina. State Key Laboratory of Supermolecular Structures and Materials The Institute of Theoretical ChemistryJilin University2699 Qianjin Street130012 ChangchunChina. Wuhan National Laboratory for Optoelectronics Huazhong University of Science and Technology430074 WuhanChina

Efficient charge-carrier injection and transport in organic light-emitting devices(OLEDs)are essential to simultaneously achieving their high efficiency and long-term ***,the charge-transporting layers(CTLs)deposited by various vapor or solution processes are usually in amorphous forms,and their low charge-carrier mobilities,defectinduced high trap densities and inhomogeneous thickness with rough surface morphologies have been obstacles towards high-performance ***,organic single-crystalline(SC)films were employed as the hole-transporting layers(HTLs)instead of the conventional amorphous films to fabricate highly efficient and stable *** highmobility and ultrasmooth morphology of the SC-HTLs facilitate superior interfacial characteristics of both HTL/electrode and HTL/emissive layer interfaces,resulting in a high Haacke’s figure of merit(FoM)of the ultrathin top electrode and low series-resistance joule-heat loss ratio of the ***,the thick and compact SC-HTL can function as a barrier layer against moisture and oxygen *** a result,the SC-OLEDs show much improved efficiency and stability compared to the OLEDs based on amorphous or polycrystalline HTLs,suggesting a new strategy to developing advanced OLEDs with high efficiency and high stability.

关键词： crystalline amorphous charge

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Phosphine-Built-In Porous Organic Cage Supported Ultrafine Pd Nanoclusters Enable Highly Efficient and Regioselective Hydrogenation of Epoxides

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CCS chemistry 2024年第10期6卷 2476-2488页

作者： Xin Zhou Zhaozhan Wang Zhe-Ning Chen Yong Yang CAS Key Laboratory of Bio-Based Materials Qingdao Institute of Bioenergy and Bioprocess TechnologyChinese Academy of SciencesQingdao 266101 Shandong Energy institute Qingdao 266101 College of Environment and Safety Engineering Qingdao University of Science and TechnologyQingdao 266101 State Key Laboratory of Structural chemistry Fujian Institute of Research on the Structure of MatterChinese Academy of SciencesFuzhou 350002 University of Chinese Academy of Sciences Beijing 100049 Fujian Provincial Key Laboratory of theoretical and Computational chemistry Xiamen UniversityXiamen 361005

Selective hydrogenation of epoxides has been regarded as an atom-economical and straightforward method for the synthesis of ***,it remains a big challenge in the precise control of *** date,the reaction enabled by a reusable and high-performance heterogeneous catalyst with excellent regioselectivity is very ***,we develop highly loaded and ultrafine Pd nanoclusters(NCs)encapsulated on a phosphinebuilt-in porous organic cage(FPPOC)for the catalytic hydrogenation of epoxides by molecular *** from the unique characters of uniform dispersion and strong interaction between Pd NCs and FPPOC,the resultant Pd NCs exhibited superior catalytic activity and excellent regioselectivity for the hydrogenation of epoxides under milder conditions.A diverse set of terminal and internal epoxides was efficiently reduced to the corresponding linear or branched alcohols in an extremely regioselective manner,well tolerating diverse functional ***,the catalyst demonstrates high stability and could be reused up to 10 times with marginal decay in activity and ***,the catalyst is applicable for scale-up synthesis with a record turnover number as high as 16,111,to the best of our knowledge,outperforming those previous state-of-the-art *** experiments and characterizations in combination with density functional theory calculations provide insight into the superior activity and excellent regioselectivity.

关键词： porous organic cage phosphine-built-in palladium nanoclusters regioselective hydrogenation epoxides

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All-inorganic nitrate electrolyte for high-performance lithium oxygen battery

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Nano Research 2024年第5期17卷 4163-4170页

作者： Dongyue Yang Jiayi Du Kai Chen Haoran Zhang Gang Huang Tong Liu Xinbo Zhang Hongjie Zhang State Key Laboratory of Rare Earth Resource Utilization Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun 130022China School of Applied chemistry and Engineering University of Science and Technology of ChinaHefei 230026China

Lithium-oxygen(Li-O_(2))batteries have been regarded as an expectant successor for next-generation energy storage systems owing to their ultra-high theoretical energy ***,the comprehensive properties of the commonly utilized organic salt electrolyte are still unsatisfactory,not to mention their expensive prices,which seriously hinders the practical production and application of Li-O_(2) ***,we have proposed a low-cost all-inorganic nitrate electrolyte(LiNO_(3)-KNO_(3)-DMSO)for Li-O_(2) *** inorganic nitrate electrolyte exhibits higher ionic conductivity and a wider electrochemical stability window than the organic salt *** existence of K+can stabilize the O_(2)-intermediate,promoting the discharge process through the solution pathway with an enlarged *** at an ultra-low concentration of 0.01 M,the K+can still remain stable to promote the solution discharge process and also possess a new function of inhibiting the dendrite growth by electrostatic shielding,further enhancing the battery stability and contributing to the long cycle *** a result,in the 0.99 M LiNO_(3)-0.01 M KNO_(3)-DMSO electrolyte,the Li-O_(2) batteries exhibit prolonged cycling performance(108 cycles)and excellent rate performance(2 A·g^(-1)),significantly superior to the organic salt one.

关键词： Li-O_(2)batteries potassium ions inorganic nitrate electrolyte solution pathway mechanism

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Acceptor-Type Singlet Fission Material Based on Strong Absorption Tetracyanothienoquinoid Skeleton

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CCS chemistry 2024年第9期6卷 2142-2149页

作者： Senhao Wang Xiang-Yang Liu Mengfan Zhang Long Wang Ganglong Cui Hongbing Fu Jiannian Yao Key Laboratory of Interface Science and Engineering in Advanced Materials Ministry of EducationTaiyuan University of TechnologyTaiyuan 030024 College of chemistry and Material Science Sichuan Normal UniversityChengdu 610068 Key Laboratory of theoretical and Computational Photochemistry Ministry of EducationCollege of ChemistryBeijing Normal UniversityBeijing 100875 Beijing Key Laboratory for Optical Materials and Photonic Devices Department of ChemistryCapital Normal UniversityBeijing 100048 Beijing National Laboratory for Molecules Science(BNLMS) Key Laboratory of PhotochemistryInstitute of ChemistryChinese Academy of SciencesBeijing 100190

The practical efficiency of singlet fission(SF)-based photovoltaic devices is still far from satisfactory due to the limited scope of SF materials suitable for device application and the scarcity of schemes available for triplet *** SF materials identi-fied to date are typically electron donors while acceptor-type SF materials remain largely ***,the combination of a conventional electron donor and SF-active electron acceptor could circumvent the competitive energy transfer channel and better play the unique advantages of the SF process,which might be an adequate alternative for practical *** this work,we presented a new acceptor-type SF material based on a tetracyanothienoquinoid *** a quinoid skeleton exhibited strong absorption,ultrafast SF process,and excellent *** transient spectroscopy and multireference calculations(XDWCASPT2),the SF dynamics were examined featuring the rapid generation and subsequent annihilation and/or partial dissociation of multiexciton ***,our results not only provide a robust acceptor-type SF material but also suggest an adequate donor–acceptor alternative for SF-based solar cells,which could pave the way for the practical application of such a potential process.

关键词： singlet fission acceptor quinoidal skeleton mutiexciton state multireference calculation transient spectroscopy

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