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Single transition-metal atoms anchored on a novel Diracdispersiveπ-πconjugated holey graphitic carbon nitride substrate:computational screening toward efficient bifunctional OER/ORR electrocatalysts

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Rare Metals 2024年第8期43卷 3819-3832页

作者： Chun-Yao Fang Xi-Hang Zhang Qiang Zhang Di Liu Xiao-Meng Cui Jing-Cheng Xu Cheng-Long Shi Meng-Yu Yang College of science University of Shanghai for Science and TechnologyShanghai 200093China School of Materials and Chemistry University of Shanghai for Science and TechnologyShanghai 200093China

Nonprecious-metal-group single-metal-atom catalysts with bifunctional catalytic capabilities toward the oxygen evolution reaction(OER)and oxygen reduction reaction(ORR)are highly sought after in energy-conversion and storage ***,producing renewable and sustainable energy sources remains ***,single-transition metal atoms anchored onπ-πconjugated two-dimensional(2D)graphitic carbon nitride substrates formπ-d conjugated conductive channels that enhance the overall electrocatalytic ***,firstprinciples calculations were carried out to design and demonstrate a novel macropore graphitic carbon nitride(gC_(10)N_(3))as a promising 2D electrocatalyst substrate to support single-transition metal(TM,from Sc to Au).The"donation-acceptance"charge interaction in the TM-N_(2)moiety effectively balances the adsorption strength of oxygenated intermediates in Ni@g-C_(10)N_(3)and Rh@gC_(10)N_3,making them effective bifunctional OER/ORR electrocatalysts with IrO_(2)/Pt-beyond overpotentials being as low as 0.39/0.38 V and 0.54/0.44 V,***,they possess high stability and conductivity and are less susceptible to oxidation and corrosion under working *** guarantees high activity under ambient ***,the origin of the OER/ORR activity of TM@g-C_(10)N_(3) is explained using multilevel descriptors:intrinsic(p,Bader charge,integral crystal orbital Hamilton population(ICOHP),bond length,and d-band center(εd).In particular,for optimal Ni@g-C_(10)N_(3),the clear hybridization between the Ni-d orbital and surface O-p orbital causes the paired electrons to occupy the bonding *** enables OH~*to be adsorbed on the Ni@g-C_(10)N_(3),thereby achieving the highest catalytic performance.

关键词： First-principles calculation Oxygen evolution reaction Oxygen reduction reaction Bifunctional electrocatalysts Single-metal-atom electrocatalysts

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Coordination environments build up and tune a superior synergistic “genome” toward novel trifunctional (TM-N_(x)O_(4−x))@g- C_(16)N_(3)-H_(3): High-throughput inspection of ultra-high activity for water splitting and oxygen reduction reactions

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Nano Research 2024年第4期17卷 2337-2351页

作者： Chunyao Fang Xian Wang Qiang Zhang Xihang Zhang Chenglong Shi Jingcheng Xu Mengyu Yang Department of Physics University of Shanghai for Science and TechnologyShanghai 200093China School of Materials and Chemistry University of Shanghai for Science and TechnologyShanghai 200093China

Emerging as a prominent area of focus in energy conversion and storage technologies,the development of highly active metal-based single-atom catalysts(SACs)holds great signiﬁcance in searching alternatives to replace precious metals toward the efficient,stable,and low-cost hydrogen evolution reaction(HER),as well as the oxygen evolution reaction(OER)and the oxygen reduction reaction(ORR).Combining the tremendous tunability of ligand and coordination environment with rich metal-based electrocatalysts can create breakthrough opportunities for achieving both high stability and ***,we propose a novel and stable holey graphene-like carbon nitride monolayer g-C_(16)N5(N_(4)@g-C_(16)N_(3))stoichiometries interestingly behaving as a natural substrate for constructing SACs((TM-N_(4))@g-C_(16)N_(3)),whose evenly distributed holes map rich and uniform nitrogen coordination positions with electron-rich lone pairs for anchoring transition metal(TM)***,we employed density functional theory(DFT)calculations to systematically investigate the electrocatalytic activity of(TM-N_(4))@g-C_(16)N_(3) toward HER/OER/ORR,meanwhile considering the synergistic modulation of H-loading and O-coordination((TM-N_(x)O_(4-x))@g-C_(16)N_(3)^(-)H_(3),x=0–4).Together a“four-step procedure”screening mechanism with the first-principles high-throughput calculations,we find that(Rh-N_(4))and(Ir-N_(2)O_(2)-II)distributed on g-C_(16)N_(3)^(-)H_(3) can modulate the adsorption strength of the adsorbates,thus achieving the best HER/OER/ORR performance among 216 candidates,and the lowest overpotential of 0.098/0.3/0.46 V and 0.06/0.48/0.45 V,***,the d-band center,crystal orbital Hamilton population(COHP),and molecular orbitals are used to reveal the OER/ORR activity ***,the Rh/Ir-d orbital is dramatically hybridized with the O-p orbital of the oxygenated adsorbates,so that the lone-electrons incipiently locate at the antibonding orbital pair up and popula

关键词： single atom catalysts loading and coordination hydrogen evolution reaction oxygen evolution reaction oxygen reduction reaction

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Studying the co-evolution of information diffusion,vaccination behavior and disease transmission in multilayer networks with local and global effects

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Chinese Physics B 2024年第3期33卷 677-689页

作者：霍良安武兵杰 Business School University of Shanghai for Science and TechnologyShanghai 200093China School of Intelligent Emergency Management University of Shanghai for Science and TechnologyShanghai 200093China

Today,with the rapid development of the internet,a large amount of information often accompanies the rapid transmission of disease outbreaks,and increasing numbers of scholars are studying the relationship between information and the disease transmission process using complex *** fact,the disease transmission process is very *** this information,there will often be individual behavioral measures and other factors to *** of the previous research has aimed to establish a two-layer network model to consider the impact of information on the transmission process of disease,rarely divided into information and behavior,*** carry out a more in-depth analysis of the disease transmission process and the intrinsic influencing mechanism,this paper divides information and behavior into two layers and proposes the establishment of a complex network to study the dynamic co-evolution of information diffusion,vaccination behavior,and disease *** is achieved by considering four influential relationships between adjacent layers in multilayer *** the information layer,the diffusion process of negative information is described,and the feedback effects of local and global vaccination are *** the behavioral layer,an individual's vaccination behavior is described,and the probability of an individual receiving a vaccination is influenced by two factors:the influence of negative information,and the influence of local and global disease *** the disease layer,individual susceptibility is considered to be influenced by vaccination *** state transition equations are derived using the micro Markov chain approach(MMCA),and disease prevalence thresholds are *** is demonstrated through simulation experiments that the negative information diffusion is less influenced by local vaccination behavior,and is mainly influenced by global vaccination behavior;vaccination behavior is mainly influenced by local d

关键词： information diffusion vaccination behavior disease transmission multilayer networks local and global effect

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Dynamics of information diffusion and disease transmission in time-varying multiplex networks with asymmetric activity levels

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Chinese Physics B 2024年第3期33卷 690-699页

作者：谢笑笑霍良安董雅芳程英英 Business School University of Shanghai for Science and TechnologyShanghai 200093China School of Intelligent Emergency Management University of Shanghai for Science and TechnologyShanghai 200093China School of Management Henan University of Science and TechnologyLuoyang 471023China

While the interaction between information and disease in static networks has been extensively investigated,many studies have ignored the characteristics of network *** this study,we construct a new two-layer coupling model to explore the interactions between information and *** upper layer describes the diffusion of disease-related information,and the lower layer represents the disease *** then use power-law distributions to examine the influence of asymmetric activity levels on dynamic propagation,revealing a mapping relationship characterizing the interconnected propagation of information and diseases among partial nodes within the ***,we derive the disease outbreak threshold by using the microscopic Markov-chain approach(MMCA).Finally,we perform extensive Monte Carlo(MC)numerical simulations to verify the accuracy of our theoretical *** findings indicate that the activity levels of individuals in the disease transmission layer have a more significant influence on disease transmission compared with the individual activity levels in the information diffusion ***,reducing the damping factor can delay disease outbreaks and suppress disease transmission,while improving individual quarantine measures can contribute positively to disease *** study provides valuable insights into policymakers for developing outbreak prevention and control strategies.

关键词： information diffusion disease transmission asymmetric activity levels quarantine strength

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A deep learning model enabled multi-event recognition for distributed optical fiber sensing

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science China(Information sciences) 2024年第3期67卷 291-307页

作者： Yujiao LI Xiaomin CAO Wenhao NI Kuanglu YU Institute of Information science School of Computer and Information TechnologyBeijing Jiaotong University Beijing Key Laboratory of Advanced Information science and Network technology Beijing Jiaotong University

Fiber optic sensors that utilize backscattered light offer distributed real-time measurements and have been seen tremendous improvements in sensing distance and spatial resolution over the last ***, these improvements in sensor capabilities lead to a significant increase in the amount of data that needs to be processed. Traditional processing schemes are no longer adequate, so the development of novel signal processing methods is critical. Phase-sensitive optical time domain reflectometry(Φ-OTDR) is now applied in various applications for multi-event recognition, and it would usually be difficult, sometimes even unrealistic to label all the acquired samples due to its real-time and seamless monitoring nature. To fully take advantage of the information contained within the large number of unlabeled samples, which were formerly not utilized and hence wasted, we propose a semi-supervised model to boost the event classification performance of Φ-OTDR. The model extracts respectively the temporal features and the spatial bidirectional features together with a dual attention mechanism. Its classification accuracy has been improved up to 96.9%with only 1230 labeled samples. In addition, our model shows significant advantages when the number of labeled samples is reduced. Importantly, our method improves the accuracy of multi-event classification without any modification to the optical setup.

关键词： Φ-OTDR event recognition semi-supervised learning mean teacher MT-ACNN-SA-BiLSTM

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Topological superconductors with spin-triplet pairings and Majorana Fermi arcs

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Chinese Physics B 2024年第8期33卷 453-458页

作者：黄石罗熙 College of science University of Shanghai for Science and TechnologyShanghai 200093China

We construct a three-dimensional topological superconductor Bogoliubov–de Gennes(BdG)Hamiltonian with the normal state being a three-dimensional topological *** introducing inter-orbital spin-triplet pairings term△3,there are topological Majorana nodes in the bulk and they are connected by Majorana Fermi arcs on the surface,similar to the case of Weyl ***,by adding an inversion-breaking term to the normal state,momentum-independent pairing terms with different parities can coexist in the Bd G Hamiltonian,which creates more Majorana modes similar to Andreev bound states and a richer phase diagram.

关键词： topological surface states topological superconductors topological nodes Weyl points Majorana Fermi arcs

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Improved mass relations of mirror nuclei

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Nuclear science and Techniques 2024年第9期35卷 178-185页

作者： Cheng Xu Man Bao Department of Physics University of Shanghai for Science and TechnologyShanghai 200093China

In this study,we revisit the previous mass relations of mirror nuclei by considering 1/N-and 1/Z-dependent terms and the shell effect across a *** root-mean-squared deviation is 66 keV for 116 nuclei with neutron number N≥10,as com-pared with experimental data compiled in the AME2020 *** predicted mass excesses of 173 proton-rich nuclei,including 98 unknown nuclei,are tabulated in the Supplemental Material herein with competitive accuracy.

关键词： Nuclear mass Mirror nuclei Proton-rich nuclei

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Metal-free two-dimensional phosphorene-based electrocatalyst with covalent P-N heterointerfacial reconstruction for electrolyte-lean lithium-sulfur batteries

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Carbon Energy 2024年第5期6卷 175-185页

作者： Jiangqi Zhou Chengyong Shu Jiawu Cui Chengxin Peng Yong Liu Weibo Hua Laura Simonelli Yuping Wu Shi Xue Dou Wei Tang School of Chemical Engineering and technology Xi'an Jiaotong UniversityXi'anChina School of Materials science and Engineering University of Shanghai for Science and TechnologyShanghaiChina State Key Laboratory of Space Power-Sources technology Shanghai Institute of Space Power-SourcesShanghaiChina CELLS-ALBA Synchrotron BarcelonaSpain School of Energy and Environment Southeast UniversityNanjingChina

The use of lithium-sulfur batteries under high sulfur loading and low electrolyte concentrations is severely restricted by the detrimental shuttling behavior of polysulfides and the sluggish kinetics in redox ***-dimensional(2D)few layered black phosphorus with fully exposed atoms and high sulfur affinity can be potential lithium-sulfur battery electrocatalysts,which,however,have limitations of restricted catalytic activity and poor electrochemical/chemical *** resolve these issues,we developed a multifunctional metal-free catalyst by covalently bonding few layered black phosphorus nanosheets with nitrogen-doped carbon-coated multiwalled carbon nanotubes(denoted c-FBP-NC).The experimental characterizations and theoretical calculations show that the formed polarized P-N covalent bonds in c-FBP-NC can efficiently regulate electron transfer from NC to FBP and significantly promote the capture and catalysis of lithium polysulfides,thus alleviating the shuttle ***,the robust 1D-2D interwoven structure with large surface area and high porosity allows strong physical confinement and fast mass ***,with c-FBP-NC as the sulfur host,the battery shows a high areal capacity of 7.69 mAh cm^(−2) under high sulfur loading of 8.74 mg cm^(−2) and a low electrolyte/sulfur ratio of 5.7μL mg^(−1).Moreover,the assembled pouch cell with sulfur loading of 4 mg cm^(−2) and an electrolyte/sulfur ratio of 3.5μL mg^(−1) shows good rate capability and outstanding *** work proposes an interfacial and electronic structure engineering strategy for fast and durable sulfur electrochemistry,demonstrating great potential in lithium-sulfur batteries.

关键词： black phosphorus electronic structure high sulfur loading interfacial covalent bonds lean electrolyte

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Enhanced photocatalytic performance by regulating the Ce^(3+)/Ce^(4+)ratio in cerium dioxide

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Frontiers of Chemical science and Engineering 2024年第3期18卷 75-87页

作者： Zhi Li Dongsheng Jia Wei Zhang Ying Li Mitang Wang Dongliang Zhang School of Materials and Chemistry University of Shanghai for Science and TechnologyShanghai200093China

Cerium dioxide(CeO_(2))photocatalysts are used in treating environmental pollution and addressing the energy crisis due to their excellent oxygen storage capacities and abundant oxygen *** this paper,CeO_(2)precursors were synthesized with different water-alcohol ratios via a solvothermal method,and CeO_(2)photocatalysts with different Ce^(3+)/Ce^(4+)ratios were obtained by changing the precursor calcination atmospheres(air,Ar)as well as the calcination *** effects of CeO_(2)with different Ce^(3+)/Ce^(4+)ratios in photocatalytic degradations of methylene blue under visible light were investigated.X-ray photoelectron spectroscopy results showed that the surfaces of the samples calcined under Ar had higher Ce^(3+)/Ce^(4+)ratios and oxygen vacancy concentrations,which reduced the band gaps of the catalysts and improved their utilization of visible *** addition,the many Ce^(3+)/Ce^(4+)redox centers and oxygen vacancies on the sample surfaces improved the separation and transfer efficiencies of the photogenerated *** sample C2-Ar calcined under Ar showed a high adsorption capacity and excellent photocatalytic activity by removing 96%of the methylene blue within 120 min,which was more than twice the degradation rate of the sample(C2-air)prepared via calcination under *** experiments showed that photogenerated holes played a key role in the photocatalytic *** addition,a synergistic photocatalytic mechanism for the Ce^(3+)/Ce^(4+)redox centers and oxygen vacancies was elucidated in detail,and the sensitization of cerium dioxide by dyes aided the degradation of methylene blue.

关键词： CeO_(2) oxygen vacancies Ce^(3+)/Ce^(4+)ratios photocatalytic dye-sensitization

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Enhanced conductivity and stability of Prussian blue cathodes in sodium-ion batteries by surface vapor-phase molecular selfassembly

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Nano Research 2024年第5期17卷 4221-4230页

作者： Tao Yuan Xiaopan Fu Yuan Wang Mingjie Li Shuixin Xia Yuepeng Pang Shiyou Zheng School of Materials and Chemistry University of Shanghai for Science and TechnologyShanghai 200093China

With many merits such as facile synthesis,economy,and relatively high theoretical capacity,Prussian blue analogs(PBAs)are considered promising cathode materials for sodium-ion batteries(SIBs).However,their practical applications still suffer from a low actual specific capacity and inferior stability owing to the imperfect crystallinity,irreversible phase transition,and low intrinsic ***,a surface-modification technique for vapor-phase molecular self-assembly was developed to prepare Fe-based PBAs,specifically sodium iron hexacyanoferrate(NaFeHCF),with a uniform conductive polymer protective layer of polypyrrole(PPy)on the surface,resulting in NaFeHCF@*** incorporation of a PPy protective layer not only improves the electronic conductivity of NaFeHCF@PPy,but also effectively mitigates the dissolution of Fe-ions during ***,this advanced vapor-phase technique avoids Fe^(2+)oxidation and Na^(+)loss during liquid-phase surface *** NaFeHCF@PPy exhibited a remarkably enhanced cycling performance,with capacity retentions of 85.6%and 69.1%over 500 and 1000 cycles,respectively,at 200 mA/g,along with a superior rate performance up to 5 A/g(fast kinetics).Additionally,by adopting this strategy for Mn-based PBAs(NaMnHCF@PPy),we further demonstrated the universality of this method for PBA cathodes in SIBs.

关键词： sodium-ion battery cathode Prussian blue analogs surface modification vapor-phase molecular self-assembly

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