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Nano Research 2024年第4期17卷 2429-2437页

作者： Liyuan Xiao Xue Bai Jingyi Han Tianmi Tang Siyu Chen Hui Qi Changmin Hou Fuquan Bai Zhenlu Wang Jingqi Guan Institute of Physical chemistry College of ChemistryJilin UniversityChangchun 130021China The Second Hospital of Jilin University Changchun 130021China state key {2. of Inorganic Synthesis and Preparative chemistry College of ChemistryJilin UniversityChangchun 130012China laboratory of theoretical and {2. chemistry Institute of Theoretical ChemistryCollege of ChemistryChangchun 130023China

As a four-electron transfer reaction,oxygen evolution reaction(OER)is limited by large overpotential and slow ***,we in-situ synthesized two-dimensional(2.)Ni-Fe metal-organic framework nanosheets on nickel foam(NixFe-TPA/NF,TPA=terephthalic acid)for oxygen evolution in alkaline and alkaline seawater *** 1 M KOH,Ni3Fe-TPA/NF shows a low overpotential(η10)of 189 mV at 10 mA·cm^(-2. and an ultra-low overpotential of only 2.0 mV at 500 mA·cm^(-2..In alkaline seawater,Ni3Fe-TPA/NF still provides impressive OER performance,with anη10 of 2.5 ***-situ Raman characterization results show that the phase transition occurs during the OER,and Ni3FeOOH with more oxygen vacancies is in-situ formed,reducing the OER energy *** functional theory(DFT)reveals that the synergy between Ni and Fe reduces the energy barrier and accelerates the rate-determining *** addition,the ultra-thin 2. sheet structure and the close combination of Ni3FeOOH and highly conductive NF support ensure the high catalytic OER ***,the surface reconstruction and structural modification strategy can be used to design and prepare high-performance OER electrocatalysts for energy-related applications.

关键词： density functional theory(DFT)calculation Ni3FeOOH oxygen evolution reaction seawater electrolysis surface reconstruction

Switching on/off phosphorescent or non-radiative channels by aggregation-induced quantum interference

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Aggregate

Aggregate 2024年第1期5卷 175-184页

作者： Yi Kong Yu-Chen Wang Xunkun Huang WanZhen Liang Yi Zhao Department of chemistry State Key Laboratory of Physical Chemistry of Solid SurfacesiChEMFujian Provincial Key Laboratory of Theoretical and Computational Chemistryand College of Chemistry and Chemical EngineeringXiamen UniversityXiamenPeople’s Republic of China

Pure organic materials with persistent and efficient room-temperature phosphorescence have recently aroused great research interest due to their vast potential in *** crucial design principle for such materials is to suppress as much as possible the non-radiative decay of the triplet exciton while maintaining a moderate phosphorescent radiative ***,molecular engineering often exhibits similar regulation trends for the two ***,we propose that the quantum interference caused by aggregation can be utilized to control the phosphorescent and non-radiative decay *** systematically analyze various constructive and destructive transition pathways in aggregates with different molecular packing types and establish clear relationships between the luminescence characters and the signs of the singlet and triplet excitonic *** is shown that the decay channels can be flexibly switched on or off by regulating the packing type and excitonic *** importantly,an enhanced phosphorescent decay and a completely suppressed non-radiative decay can be simultaneously realized in the aggregate packed with inversion *** work lays the theoretical foundation for future experimental realization of quantum interference effects in phosphorescence.

关键词： excitonic coupling intersystem crossing organic aggregates organic room temperature phosphorescence quantum interference

Single-emissive white-luminescent quantum dots for generating full-color circularly polarized luminescence

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Science China chemistry 2024年第11期67卷 3505-3507页

作者： Jinsui Li Wendi Qin Fanglong Yuan key laboratory of {2. & computational Photochemistry of Ministry of Education College of Chemistry Beijing Normal University

Circularly polarized luminescence(CPL) has garnered widespread attention in recent years due to its versatile applications, spanning from three-dimensional(3D) displays to quantum-based optical computing and informati...

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Vibronic coupling effect on intersystem crossing rates of TADF emitters

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Chinese Journal of Structural chemistry 2024年第6期43卷 22-24页

作者： Xin Huang Yi Zhao Wanzhen Liang state key {2. of Physical chemistry of Solid Surfaces iChEMFujian Provincial Key Lab of Theoretical and Computational ChemistryCollege of Chemistry and Chemical EngineeringXiamen UniversityXiamen361005China

To take advantage of all the singlet and triplet excitons and then achieve 100%internal quantum efficiency in OLED devices,the scientists have proposed the thermally activated delayed fluorescence(TADF)strategy which tries to achieve"delayed"fluorescence by converting triplet excitons to singlet excitons through a reverse intersystem crossing(ISC/RISC)process with the help of thermal activation[1].In the early days,the efficient RISC processes were facilitated by a negligible energy gap(△E_(ST))and a large spin-orbit coupling(SOC)matrix element(SOCME)between the first singlet(S_(1))and triplet(T_(1))excited states.

关键词： coupling system emitter

A highly reduced Mo_(74) polyoxometalate featuring high proton conductivity accessed by building block strategy

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Science China chemistry 2024年第3期67卷 862-868页

作者： Shi-Yi Liu Xue-Xin Li Wei-Chao Chen Kui-Zhan Shao Xin-Long Wang Chao Qin Zhong-Min Su key laboratory of Polyoxometalate and Reticular Material {2. of Ministry of Education Department of ChemistryNortheast Normal UniversityChangchun 130024China state key {2. of Supramolecular Structure and Materials Institute of Theoretical ChemistryCollege of ChemistryJilin UniversityChangchun 130021China

Highly reduced polyoxometalates(POMs) are predicted to be used as rather high energy density materials;however,it still suffers from the limited cluster species and reduction *** we demonstrate that it is possible to employ the building block strategy to generate a highly reduced polyoxomolybdate(C_(2.H_(8)N)_(14)(NH_(4))_(4)H_(14)[Mo_(48)-ⅤMo_(2.)ⅥO_(2.2.(OH)_(12.(SO_(4))_(6)]·46H_(2.O(Mo_(74)).The fundamental Mo-based{Mo_x}(x=4,5,and 6) building blocks,which are templated by tetra-coordinated anions{MoO_(4)}or{SO_(4)},not only lay foundation for the formation of Mo_(74) featuring an unprecedented reduction ratio of 65%,but also give rise to SBBs-mediated(secondary building blocks) supramolecular dense packing interactions among the isolated Mo_(74) clusters that are favorable for proton ***,high proton conductivity(2.04×10^(-2.S cm^(-1)) had been realized at 50℃ and 90% relative humidity,revealing one of the well-known POMs-based crystalline proton conducting *** result highlights that this building block approach possesses great potential in producing highly reduced POM systems that can achieve controllable reduced ratio and desirable properties.

关键词： polyoxometalate building block molybdenum highly reduced state proton conduction

Could π-aromaticity cross an unsaturated system to a fully saturated one?

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Chinese Chemical Letters 2024年第6期35卷 298-302页

作者： Shicheng Dong Jun Zhu state key {2. of Physical chemistry of Solid Surfaces Collaborative Innovation Center of Chemistry for Energy Materials(iChem)Fujian Provincial Key Laboratory of Theoretical and Computational ChemistryCollege of Chemistry and Chemical EngineeringXiamen UniversityXiamen 361005China School of Science and Engineering The Chinese University of Hong KongShenzhen 518172China

The classification of π-/σ-aromaticity depends on the electrons with the dominating ***,π-andσ-aromaticity are used to describe the unsaturated and saturated systems,***,it is rarely reported that π-aromaticity is dominated in a saturated *** we demonstrate that π-aromaticity could be dominating in several fully saturated four-membered rings(4MRs),supported by various aromaticity indices including ΔBL,NICS,EDDB,MCI,and Ad *** origin of suchπ-aromaticity in saturated rings could be attributed to an introduction of two additional electrons into the π-type LUMO of the parent neutral *** findings represent a novel approach to achieve π-aromaticity into a fully saturated system which has traditionally been dominated by σ-aromaticity.

关键词： π-Aromaticity Saturated rings Silicon

Recent advances in protein conformation sampling by combining machine learning with molecular simulation

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Chinese Physics B 2024年第3期33卷 80-87页

作者：唐一鸣杨中元姚逸飞周运谈圆王子超潘瞳熊瑞孙俊力韦广红 Department of Physics State Key Laboratory of Surface Physicsand Key Laboratory for Computational Physical Sciences (Ministry of Education)Shanghai 200438China

The rapid advancement and broad application of machine learning(ML)have driven a groundbreaking revolution in computational *** of the most cutting-edge and important applications of ML is its integration with molecular simulations to improve the sampling efficiency of the vast conformational space of large *** review focuses on recent studies that utilize ML-based techniques in the exploration of protein conformational *** first highlight the recent development of ML-aided enhanced sampling methods,including heuristic algorithms and neural networks that are designed to refine the selection of reaction coordinates for the construction of bias potential,or facilitate the exploration of the unsampled region of the energy ***,we review the development of autoencoder based methods that combine molecular simulations and deep learning to expand the search for protein ***,we discuss the cutting-edge methodologies for the one-shot generation of protein conformations with precise Boltzmann ***,this review demonstrates the promising potential of machine learning in revolutionizing our insight into the complex conformational ensembles of proteins.

关键词： machine learning molecular simulation protein conformational space enhanced sampling

Highly active organocatalyst from a trivalent phosphazenium salt for ring-opening copolymerization of epoxides and cyclic anhydrides enhanced by hydrogen bonding interactions

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Science China chemistry 2024年第9期67卷 3111-3120页

作者： Chunhuan Jiang Junqi Wang Xiaoyu Liu Xiaoxia You Ronglin Zhong Chuanli Ren Zhibo Li key laboratory of Biobased Polymer Materials Shandong Provincial Education DepartmentCollege of Polymer Science and EngineeringQingdao University of Science and TechnologyQingdao 266042China College of Chemical Engineering Qingdao University of Science and TechnologyQingdao 266042China laboratory of theoretical and {2. chemistry Institute of Theoretical ChemistryCollege of ChemistryJilin UniversityChangchun 130012China

It is highly desirable to develop simple organocatalysts for the controlled ring-opening alternating copolymerization(ROAC)of epoxides and cyclic anhydrides,leading to high molecular weight ***,a phosphazenium salt,namely tri[tris(dimethylamino)phosphoranylidenamino]phosphonium chloride(P_(4)^(+)Cl^(-)),is developed as a catalyst for the ROAC of epoxides and cyclic ***,the combination of P_(4)^(+)Cl^(-)with a protonic initiator,such as 1,4-benzenedimethanol(BDM)exhibited high efficiency in the copolymerization of propylene oxide(PO)and phthalic anhydride(PA).This led to the production of polyester with an exceptional high molecular weight(M_n)of up to 12. k Da,which represented a rare example of poly(PO-alt-PA)with Mnsurpassing 100 k *** that the core P atom is trivalent status and the tris[tris(dimethylamino)]phosphoranyl group will share one proton in the P_(4)^(+)Cl^(-)*** combined with protonic species,the P_(4)^(+)Cl^(-)will not only serve as a proton acceptor but also as a hydrogen bonding donor for the cyclic ***,it was assumed that the P_(4)^(+)plus proton served dual role in mimic of base/urea pair to effectively catalyze ROAC,which was supported by density functional theory(DFT)calculations.

关键词： ring-opening copolymerization organocatalyst epoxides cyclic anhydrides phosphazenium salt

Durable poly(binaphthyl-co-p-terphenyl piperidinium)-based anion exchange membranes with dual side chains

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Journal of Energy chemistry 2024年第2期89卷 324-335,I0008页

作者： Weiting Gao Xuelang Gao Qiugen Zhang Aimei Zhu Qinglin Liu Department of Chemical&Biochemical Engineering Fujian Provincial Key Laboratory of Theoretical and Computational ChemistryThe College of Chemistry and Chemical EngineeringXiamen UniversityXiamen 361005FujianChina Department of chemistry Pohang University of Science and Technology(POSTECH)Pohang 790-784South Korea

Building well-developed ion-conductive highways is highly desirable for anion exchange membranes(AEMs).Grafting side chain is a highly effective approach for constructing a well-defined phaseseparated morphological structure and forming unblocked ion pathways in AEMs for fast ion *** of side chains can further enhance phase separation due to the superhydrophobic nature of fluorine ***,their electronic effect on the alkaline stability of side chains and membranes is rarely ***,fluorine-containing and fluorine-free side chains are introduced into the polyaromatic backbone in proper configuration to investigate the impact of the fluorine terminal group on the stability of the side chains and membrane *** poly(binaphthyl-co-p-terphenyl piperidinium)AEM(QBNp TP)has the highest molecular weight and most dimensional stability due to its favorable backbone arrangement among ortho-and meta-terphenyl based ***,by introducing both a fluorinated piperidinium side chain and a hexane chain into the p-terphenyl-based backbone,the prepared AEM(QBNp TP-QFC)presents an enhanced conductivity(150.6 m S cm^(-1))and a constrained swelling at 80℃.The electronic effect of fluorinated side chains is contemplated by experiments and *** results demonstrate that the presence of strong electro-withdrawing fluorine groups weakens the electronic cloud of adjacent C atoms,increasing OH^(-)attack on the C atom and improving the stability of piperidinium *** QBNp TP-QFC possesses a robust alkaline stability at 80℃(95.3%conductivity retention after testing in 2.M Na OH for 2.60 h).An excellent peak power density of 1.44 W cm^(-2.and a remarkable durability at 80℃(4.5%voltage loss after 100 h)can be observed.

关键词： Anion exchange membranes Backbone structure Fluorinated side chain Alkaline stability

The microscopic formation mechanism of O+H_(2. products from photodissociation of H_(2.O

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Chinese Journal of Structural chemistry 2024年第5期43卷 11-13页

作者： Yubang Li Xixi Hu Daiqian Xie Kuang Yaming Honors School Jiangsu Key Laboratory of Vehicle Emissions ControlNanjing UniversityNanjing210023China Institute of theoretical and computational {2. Key Laboratory of Mesoscopic ChemistrySchool of Chemistry and Chemical EngineeringNanjing UniversityNanjing210023China

Photodissociation dynamics of water involving its B electronic states yielding OH(A^(2.Σ+/X^(2.Π)+H(^(2.S)products has been intensively investi-gated by both experimental and theoretical studies[1].theoretically,the Dobbyn-Knowles potential energy surfaces(DK PESs)[2.based on limited complete active space self-consistent field(CASSCF)points were used in dynamic studies for water photodissociation and O+H_(2.reaction about 2. years ago,but the accuracy is not enough to meet current re-quirements.

关键词： mechanism enough yielding