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Surface reconstruction and structural transformation of twodimensional Ni-Fe MOFs for oxygen evolution in seawater media

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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 Laboratory of Inorganic Synthesis and Preparative chemistry College of ChemistryJilin UniversityChangchun 130012China Laboratory of theoretical and Computational 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(2D)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 260 mV at 500 mA·cm^(-2).In alkaline seawater,Ni3Fe-TPA/NF still provides impressive OER performance,with anη10 of 265 ***-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 2D 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

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Primordial black holes and curvature perturbations from false vacuum islands

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Science China(Physics,Mechanics & Astronomy) 2024年第9期67卷 58-72页

作者： Rong-Gen Cai Yu-Shi Hao Shao-Jiang Wang School of physical Science and Technology Ningbo UniversityNingbo 315211China CAS Key Laboratory of theoretical Physics Institute of Theoretical PhysicsChinese Academy of SciencesBeijing 100190China School of physical Sciences University of Chinese Academy of SciencesBeijing 100049China Asia Pacific Center for theoretical Physics Pohang 37673Republic of Korea

Recently,much attention has been focused on the false vacuum islands that are flooded by an expanding ocean of true-vacuum bubbles slightly later than most of the other parts of the *** delayed decay regions will accumulate locally larger vacuum energy density by staying in the false vacuum longer than those already transited into the true vacuum.A false vacuum island with thus acquired density contrast of a super-horizon size will evolve locally from radiation dominance to vacuum dominance,creating a local baby Universe that can be regarded effectively as a local closed *** such density contrasts of super-horizon sizes can ever grow large enough to exceed the threshold of gravitational collapse,primordial black holes will form similar to those collapsing curvature perturbations on super-horizon scales induced by small-scale enhancements during *** not,such density contrasts can still induce curvature perturbations potentially observable *** this paper,we revisit and elaborate on the generations of primordial black holes and curvature perturbations from delayed-decayed false vacuum islands during asynchronous first-order phase transitions with fitting formulas convenient for future model-independent studies.

关键词： first-order phase transitions primordial black holes curvature perturbations

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Diatomic Fe-Co catalysts synergistically catalyze oxygen evolution reaction

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Nano Research 2024年第5期17卷 3794-3800页

作者： Tianmi Tang Jingyi Han Zhenlu Wang Xiaodi Niu Jingqi Guan institute of physical chemistry College of ChemistryJilin UniversityChangchun 130021China College of Food Science and Engineering Jilin UniversityChangchun 130062China

The design of diatomic catalysts with uniformly dispersed metal atoms is expected to improve catalytic performance,which is conducive to the intensive comprehending of the synergistic mechanism between dual-metal sites for the oxygen evolution reaction(OER)at the atomic ***,we design a strategy to immobilize bimetallic Fe-Co atoms onto nitrogen-doped graphene to obtain a diatomic catalyst(DA-FC-NG)with FeN_(3)-CoN_(3) *** DA-FC-NG shows excellent OER activity with a low overpotential(η_(10)=268 mV),which is superior to commercial iridium dioxide *** calculations uncover that the excellent activity of DA-FC-NG is due to the interaction between Fe and Co diatoms,which causes charge rearrangement and induces the adsorption of intermediates on the Fe-O-Co bridge structure,thus improving the catalytic OER *** work is of great significance for the design of highly active diatomic catalysts to replace noble metal catalysts for energy-related applications.

关键词： oxygen evolution reaction diatomic catalyst FeN_(3)-CoN_(3) X-ray absorption spectroscopy(XAS)spectrum theoretical calculation

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Covalent triazine frameworks modified by ultrafine Pt nanoparticles for efficient photocatalytic hydrogen production

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Nano Research 2024年第6期17卷 4908-4915页

作者： Xu Han Xueying Ge Wen-Wen He Wangwang Shen Tao Zhou Jian-Sen Wang Rong-Lin Zhong Abdullah MAl-Enizi Ayman Nafady Shengqian Ma School of chemistry and Life Science Advanced Institute of Materials ScienceChangchun University of TechnologyChangchun 130012China Laboratory of theoretical and Computational chemistry Institute of Theoretical ChemistryCollege of ChemistryJilin UniversityChangchun 130021China Department of chemistry University of North Texas1508 W.Mulberry St.DentonTX 76201USA Department of chemistry College of ScienceKing Saud UniversityRiyadh 11451Saudi Arabia

Pt nanoparticles(PtNPs)as active species have always been considered as one of the best semiconductor materials for photocatalytic hydrogen *** this study,a Schottky heterojunction has been successfully constructed by evenly loading ultrafine PtNPs onto a triazine-based covalent organic frameworks(COFs).This strategy maintained the high activity of these ultra-small PtNPs while maximizing the utilization of the Pt active *** fabricated PtNPs@covalent triazine-based framework-1(CTF-1)composite accomplished a significantly high rate of hydrogen evolution(20.0 mmol·g^(−1)·h^(−1),apparent quantum efficiency(AQE)=7.6%,atλ=450 nm)with 0.40 wt.%Pt loading,giving rise to a 44-fold-increase in the efficiency of the photocatalytic hydrogen production compared to the pristine *** calculations revealed that the strong electron transfer(Q(Pt)=−0.726 qe,in the analysis of Bader charge,Q(Pt)is the charge quantity transferred from Pt cluster to CTF-1,and qe is the unit of charge transfer quantity)between PtNPs and CTF-1 triggers a strong interaction,which makes PtNPs being firmly attached to the structure of CTF-1,thereby enabling high stability and excellent hydrogen production ***,the hydrogen binding free energy(ΔGH*)of PtNPs@CTF-1 is much lower than that of the unmodified CTF-1,leading to a much lower intermediate state and hence a significant improvement in photocatalytic *** overall findings of this work provide a new platform to incorporate metallic NPs into COFs for the design and fabrication of highly efficient photocatalysts.

关键词： Pt nanoparticles covalent triazine-based framework-1(CTF-1) photocatalysts hydrogen evolution reaction

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

Aggregate

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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

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K-core attack, equilibrium K-core,and kinetically constrained spin system

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Chinese Physics B 2024年第6期33卷 14-26页

作者：周海军 institute of theoretical Physics Chinese Academy of SciencesBeijing 100190China MinJiang Collaborative Center for theoretical Physics MinJiang UniversityFuzhou 350108China School of physical Sciences University of Chinese Academy of SciencesBeijing 100049China

Kinetically constrained spin systems are toy models of supercooled liquids and amorphous solids. In this perspective,we revisit the prototypical Fredrickson–Andersen(FA) kinetically constrained model from the viewpoint of K-core combinatorial optimization. Each kinetic cluster of the FA system, containing all the mutually visitable microscopic occupation configurations, is exactly the solution space of a specific instance of the K-core attack problem. The whole set of different jammed occupation patterns of the FA system is the configuration space of an equilibrium K-core problem. Based on recent theoretical results achieved on the K-core attack and equilibrium K-core problems, we discuss the thermodynamic spin glass phase transitions and the maximum occupation density of the fully unfrozen FA kinetic cluster, and the minimum occupation density and extreme vulnerability of the partially frozen(jammed) kinetic clusters. The equivalence between K-core attack and the fully unfrozen FA kinetic cluster also implies a new way of sampling K-core attack solutions.

关键词： Fredrickson–Andersen model K-core attack spin glass jamming

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Evolution exploration and structure prediction of Keggin-type group IVB metal-oxo clusters

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Chinese Chemical Letters 2024年第5期35卷 487-492页

作者： Run-Han Li Tian-Yi Dang Wei Guan Jiang Liu Ya-Qian Lan Zhong-Min Su School of chemistry South China Normal UniversityGuangzhou 510006China institute of Functional Material chemistry Faculty of ChemistryNortheast Normal UniversityChangchun 130024China institute of theoretical chemistry Jilin UniversityChangchun 130023China

The fascinating chemical structure and broad application prospect of Keggin-type polyoxometalates(POMs)have attracted many chemists to explore and discover *** the traditional Keggin,larger metal atomic radius,higher metal coordinated numbers,lower metal valence states and other features allow the group IVB metal-based Keggin(IVB-Keggin)more space and unknown in terms of structure and ***,density functional theory(DFT)calculations were performed to explore the influences including cores,shells,caps,and terminal ligands,et *** IVB-Keggin,and analyze the possibility of novel structure *** the perspective of multi-layer onion-like clusters,molecular energy level,host-guest interaction energy,surface charge and covalent bond polarity can be further adjusted to achieve the oriented design of functional *** insights are expected to provide theoretical support for experimental synthesis,opening a new perspective to understand the growth of Keggin.

关键词： Keggin Metal-oxo clusters Group IVB Onion pattern DFT

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Energy-information trade-off induces continuous and discontinuous phase transitions in lateral predictive coding

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Science China(Physics,Mechanics & Astronomy) 2024年第6期67卷 79-85页

作者： Zhen-Ye Huang Ruyi Zhou Miao Huang Hai-Jun Zhou Key Laboratory for theoretical Physics Institute of Theoretical PhysicsChinese Academy of SciencesBeijing 100190China School of physical Sciences University of Chinese Academy of SciencesBeijing 100049China School of Optics and Photonics Beijing Institute of TechnologyBeijing 100081China Minjiang Collaborative Center for theoretical Physics Minjiang UniversityFuzhou 350108China

Lateral predictive coding is a recurrent neural network that creates energy-efficient internal representations by exploiting statistical regularity in sensory ***,we analytically investigate the trade-off between information robustness and energy in a linear model of lateral predictive coding and numerically minimize a free energy *** observed several phase transitions in the synaptic weight matrix,particularly a continuous transition that breaks reciprocity and permutation symmetry and builds cyclic dominance and a discontinuous transition with the associated sudden emergence of tight balance between excitatory and inhibitory *** optimal network follows an ideal gas law over an extended temperature range and saturates the efficiency upper bound of energy *** results provide theoretical insights into the emergence and evolution of complex internal models in predictive processing systems.

关键词： predictive coding recurrent neural network phase transition internal model free energy

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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 Laboratory 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

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Asymmetric nucleation processes in spontaneous mode switch of active matter

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Communications in theoretical Physics 2024年第5期76卷 154-158页

作者：杨冰王延颋 CAS Key Laboratory of theoretical Physics Institute of Theoretical PhysicsChinese Academy of SciencesBeijing 100190China School of physical Sciences University of Chinese Academy of SciencesBeijing 100049China

Flocking and vortical are two typical motion modes in active *** it is known that the two modes can spontaneously switch between each other in a finite-size system,the switching dynamics remain *** this work,by computer simulation of a two-dimensional Vicsek-like system with 1000 particles,we find from the perspective of the classical nucleation theory that the forward and backward switching dynamics are asymmetric:going from flocking to vortical is a one-step nucleation process,while the opposite is a two-step nucleation process,with the system staying in a metastable state before reaching the final flocking state.

关键词： active matter dynamics classical nucleation theory

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