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Mechanistic insight into the synergy between nickel single atoms and nanoparticles on N-doped carbon for electroreduction of CO2

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Journal of Energy Chemistry 2025年第1期100卷 327-336页

作者： Mingdong Sun Wenwen Guan Cailing Chen Chao Wu Xiaoling Liu Biao Meng Tao Chen Yu Han Jun Wang Shibo Xi Yu Zhou State Key Laboratory of Materials-Oriented Chemical engineering College of Chemical Engineering Nanjing Tech University Advanced Membranes and Porous Materials center Physical Sciences and Engineering Division King Abdullah University of Science and Technology Institute of Sustainability for Chemicals Energy and Environment A*STAR (Agency for Science Technology and Research) College of Materials science and engineering Sichuan University

The synergy of single atoms （SAs） and nanoparticles （NPs） has demonstrated great potential in promoting the electrocatalytic carbon dioxide reduction reaction （CO2RR）;however,the rationalization of the SAs/NPs proportion remains one challenge for the catalyst ***,a Ni2+-loaded porous poly（ionic liquids）(PIL) precursor synthesized through the free radical self-polymerization of the ionic liquid monomer,1-allyl-3-vinylimidazolium chloride,was pyrolyzed to prepare the Ni,N co-doped carbon materials,in which the proportion of Ni SAs and NPs could be facilely modulated by controlling the annealing *** catalyst Ni-NC-1000 with a moderate proportion of Ni SAs and NPs exhibited high efficiency in the electrocatalytic conversion of CO2into *** Ni K-edge X-ray absorption near-edge structure （XANES） spectra and theoretical calculations were conducted to gain insight into the synergy of Ni SAs and *** charge transfer from Ni NPs to the surrounding carbon layer and then to the Ni SAs resulted in the electron-enriched Ni SAs active *** the electroreduction of CO2,the coexistence of Ni SAs and NPs strengthened the CO2activation and the affinity towards the key intermediate of*COOH,lowering the free energy for the potential-determining*CO2→*COOH step,and therefore promoted the catalysis efficiency.

关键词： Single atom catalyst Synergy effect Carbon catalyst Electrocatalysis

Superhydrophobic and corrosion-resistant siloxane-modified MgAl-LDHs coatings on magnesium alloy prepared under mild conditions

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International Journal of Minerals,Metallurgy and Materials 2025年第2期32卷 450-463页

作者： Wenxi Zhang Zhangzelong Zhuo Dan Xu Liang Wu Zhihui Xie Chemical Synthesis and Pollution Control Key Laboratory of Sichuan Province College of Chemistry and Chemical EngineeringChina West Normal UniversityNanchong 637002China College of Materials science and engineering/National engineering research center for Magnesium Alloys Chongqing UniversityChongqing 400044China

We have developed a superhydrophobic and corrosion-resistant LDH-W/PFDTMS composite coating on the surface of Mg *** composite comprised a tungstate-intercalated(LDH-W)underlayer that was grown at low temperature(relative to hydrothermal reaction conditions)under atmospheric pressure and an outer polysiloxane layer created from a solution containing perfluorodecyltrimethoxysilane(PFDTMS)using a simple immersion *** successful intercalation of tungstate into the LDH phase and the following formation of the polysiloxane layer were confirmed through X-ray diffraction(XRD),Fourier transform infrared(FTIR)spectroscopy,and X-ray photoelectron spectroscopy(XPS).The corrosion resistance of the LDH-W film,both before and after the PFDTMS modification,was evaluated using electrochemical impedance spectroscopy(EIS),Tafel curves,and immersion *** results showed that Mg coated with LDH-W/PFDTMS exhibited significantly enhanced corrosion protection compared to the unmodified LDHW film,with no apparent signs of corrosion after exposure to 3.5wt%NaCl solution for 15 ***,the LDH-W/PFDTMS coating demonstrated superior superhydrophobicity and self-cleaning properties against water and several common beverages,as confirmed by static contact angle and water-repellency *** results offer valuable insights into preparing superhydrophobic and corrosion-resistant LDH-based composite coatings on Mg alloy surfaces under relatively mild reaction conditions.

关键词： Mg alloy corrosion coating layered double hydroxide

Local magnetic moment oscillation around an Anderson impurity on graphene

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science China(Physics,Mechanics & Astronomy) 2025年第1期Mechanics & Astronomy) .卷 192-201页

作者： Shuai Li Zhen Ma Jin-Hua Gao School of science Hebei University of Science and Technology School of Electronics and information Zhengzhou University of Light Industry School of Physics and Wuhan National High Magnetic Field center Huazhong University of Science and Technology

We theoretically investigate the spin resolved Friedel oscillation （FO） and quasiparticle interference （QPI） in graphene induced by an Anderson *** the impurity becomes magnetic,the resulted FO becomes spin dependent,which gives rise to a local magnetic moment oscillation with an envelop decaying as r-2in real space in the doping ***,at half filling,the electron density and local magnetic moment will not oscillate but decay as *** spin resolved FO has both sublattice and spin ***,the local magnetic moment decay at half filling only occurs at one sublattice of graphene,which is quite like the phenomenon observed in the STM experiment (***ález-Herrero et al.,science 352,437 （2016）).We further give an analytic formula about such spin dependent FO based on the stationary phase ***,we study the interference of quasiparticles around the magnetic impurity by calculating the spin dependent Fourier-transformed local density of states （FT-LDOS）.Our work gives a comprehensive understanding about the local magnetic moment oscillation around an Anderson impurity on graphene.

关键词： Friedel oscillation local magnetic moment graphene Anderson impurity

Understanding the local structure and thermophysical behavior of Mg-La liquid alloys via machine learning potential

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International Journal of Minerals,Metallurgy and Materials 2025年第2期32卷 439-449页

作者： Jia Zhao Taixi Feng Guimin Lu National engineering research center for Integrated Utilization of Salt Lake Resource East China University of Science and TechnologyShanghai 200237China Joint International Laboratory for Potassium and Lithium Strategic Resources East China University of Science and TechnologyShanghai 200237China

The local structure and thermophysical behavior of Mg-La liquid alloys were in-depth understood using deep potential molecular dynamic(DPMD) simulation driven via machine learning to promote the development of Mg-La alloys. The robustness of the trained deep potential(DP) model was thoroughly evaluated through several aspects, including root-mean-square errors(RMSEs), energy and force data, and structural information comparison results;the results indicate the carefully trained DP model is reliable. The component and temperature dependence of the local structure in the Mg-La liquid alloy was analyzed. The effect of Mg content in the system on the first coordination shell of the atomic pairs is the same as that of temperature. The pre-peak demonstrated in the structure factor indicates the presence of a medium-range ordered structure in the Mg-La liquid alloy, which is particularly pronounced in the 80at% Mg system and disappears at elevated temperatures. The density, self-diffusion coefficient, and shear viscosity for the Mg-La liquid alloy were predicted via DPMD simulation, the evolution patterns with Mg content and temperature were subsequently discussed, and a database was established accordingly. Finally, the mixing enthalpy and elemental activity of the Mg-La liquid alloy at 1200 K were reliably evaluated,which provides new guidance for related studies.

关键词： magnesium-lanthanum liquid alloys local structure macroscopic properties thermodynamic behavior deep potential mo-lecular dynamic simulation

Prediction and optimization of flue pressure in sintering process based on SHAP

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International Journal of Minerals,Metallurgy and Materials 2025年第2期32卷 346-359页

作者： Mingyu Wang Jue Tang Mansheng Chu Quan Shi Zhen Zhang School of Metallurgy Northeastern UniversityShenyang 110819China Liaoning Low-Carbon Steelmaking Technology engineering research center Northeastern UniversityShenyang 110819China engineering research center of Frontier Technologies for Low-Carbon Steelmaking(Ministry of Education) Shenyang 110819China

Sinter is the core raw material for blast *** pressure,which is an important state parameter,affects sinter *** this paper,flue pressure prediction and optimization were studied based on the shapley additive explanation(SHAP)to predict the flue pressure and take targeted adjustment ***,the sintering process data were collected and processed.A flue pressure prediction model was then constructed after comparing different feature selection methods and model algorithms using SHAP+extremely random-ized trees(ET).The prediction accuracy of the model within the error range of±0.25 kPa was 92.63%.SHAP analysis was employed to improve the interpretability of the prediction *** effects of various sintering operation parameters on flue pressure,the relation-ship between the numerical range of key operation parameters and flue pressure,the effect of operation parameter combinations on flue pressure,and the prediction process of the flue pressure prediction model on a single sample were analyzed.A flue pressure optimization module was also constructed and analyzed when the prediction satisfied the judgment *** operating parameter combination was then *** flue pressure was increased by 5.87%during the verification process,achieving a good optimization effect.

关键词： sintering process flue pressure shapley additive explanation prediction optimization

Prominent cycling reversibility and kinetics enabled by CaTiO3 protective layer on Zn metal for aqueous Zn-ion batteries

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Journal of Energy Chemistry 2025年第1期100卷 245-258页

作者： Gaeun Lee Yong Nam Ahn Seongjoon So Chanwoo Park Jong-Seong Bae Taehyun Park Il Tae Kim Jaehyun Hur School of Chemical Biological and Battery Engineering Gachon University Seongnam Busan center Korea Basic Science Institute

Aqueous Zn-ion batteries （AZIBs） have received considerable attention owing to their various advantages such as safety,low cost,simple battery assembly conditions,and high ionic ***,they still suffer from serious problems,including uncontrollable dendrite growth,corrosion,hydrogen evolution reaction （HER） from water decomposition,electrode passivation,and unexpected *** creation of a uniform artificial nanocrystal layer on the Zn anode surface is a promising strategy for resolving these ***,we propose the use of a perovskite CaTiO3（CTO） protective layer on Zn（CTO@Zn） as a promising approach for improving the performance of *** CTO artificial layer provides an efficient pathway for Zn ion diffusion towards the Zn metal because of the high dielectric constant （εr=180） and ferroelectric characteristics that enable the alignment of dipole moments and redistribute the Zn2+ions in the CTO *** avoiding the direct contact of the Zn anode with the electrolyte solution,the uneven dendrite growth,corrosion,parasitic side reactions,and HER are mitigated,while CTO retains its mechanical and chemical robustness during ***,CTO@Zn demonstrates an improved lifespan in a symmetric cell configuration compared with bare ***@Zn shows steady overpotential （～68 m V） for 1500 h at 1 mA cm-2/0.5 mA h cm-2,excelling bare ***,when paired with the V2O5-C cathode,the CTO@Zn//V2O5-C full battery delivers 148.4 mA h g-1（based on the mass of the cathode） after 300 *** study provides new insights into Zn metal anodes and the development of high-performance AZIBs.

关键词： Artificial layer Dielectric constant Zn metal anode Zinc aqueous battery

Identifying the dynamic behaviors in complete reconstruction of Co-based complex precatalysts during electrocatalytic oxygen evolution

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Journal of Energy Chemistry 2025年第1期100卷 226-233页

作者： Jingfang Zhang Danyang Wu Linke Cai Youluan Lu Fanpeng Cheng Lijuan Shi Qun Yi Yao Liu Yi Huang Key Laboratory of Green Chemical engineering Process of Ministry of Education Engineering Research Center of Phosphorus Resources Development and Utilization of Ministry of Education Hubei Key Laboratory of Novel Reactor and Green Chemical Technology School of Chemical Engineering & Pharmacy Wuhan Institute of Technology Key Laboratory of Pesticide & Chemical Biology of Ministry of Education Engineering Research Center of Photoenergy Utilization for Pollution Control and Carbon Reduction of Ministry of Education College of Chemistry Central China Normal University College of Materials science and engineering Fuzhou University

Transition metal-based nanomaterials have emerged as promising electrocatalysts for oxygen evolution reaction（OER）. Considerable research efforts have shown that self-reconstruction occurs on these nanomaterials under operating conditions of OER process. However, most of them undergo incomplete reconstruction with limited thickness of reconstruction layer, leading to low component utilization and arduous exploration of real catalytic mechanism. Herein, we identify the dynamic behaviors in complete reconstruction of Co-based complexes during OER. The hollow phytic acid（PA） cross-linked CoFe-based complex nanoboxes with porous nanowalls are designed because of their good electrolyte penetration and mass transport ability, in favor of the fast and complete reconstruction. A series of experiment characterizations demonstrate that the reconstruction process includes the fast substitution of PA by OH-to form Co（Fe）(OH)xand subsequent potential-driven oxidation to Co（Fe）OOH. The obtained CoFeOOH delivers a low overpotential of 290 mV at a current density of 10 mA cm-2and a long-term *** experiment results together with theory calculations reveal that the Fe incorporation can result in the electron rearrangement of reconstructed CoFeOOH and optimization of their electronic structure,accounting for the enhanced OER activity. The work provides new insights into complete reconstruction of metal-based complexes during OER and offers guidelines for rational design of high-performance electrocatalysts.

关键词： Complete reconstruction Co-based complex Precatalysts Oxygen evolution reaction

Influence of introducing Zr,Ti,Nb and Ce elements on externally solidified crystals and mechanical properties of high-pressure die-casting Al–Si alloy

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International Journal of Minerals,Metallurgy and Materials 2025年第1期32卷 147-153页

作者： Junjie Li Wenbo Yu Zhenyu Sun Weichen Zheng Liangwei Zhang Yanling Xue Wenning Liu Shoumei Xiong center of Materials science and engineering School of Mechanical and Electronic Control EngineeringBeijing Jiaotong UniversityBeijing 100044China Traffic&Transportation engineering Central South UniversityChangsha 410075China Shanghai Synchrotron Radiation Facility Shanghai Advanced Research InstituteChinese Academy of SciencesShanghai 201204China School of Materials science and engineering Tsinghua UniversityBeijing 100084China

High pressure die casting(HPDC)AlSi10Mn Mg alloy castings are widely used in the automobile *** can optimize the mechanical properties of castings through heat treatment,while the release of thermal stress arouses the deformation of large integrated ***,the development of non-heat treatment Al alloys is becoming the hot *** addition,HPDC contains externally solidified crystals(ESCs),which are detrimental to the mechanical properties of *** achieve high strength and toughness of non-heat treatment die-casting Al-Si alloy,we used AlSi9Mn alloy as matrix with the introduction of Zr,Ti,Nb,and *** influences on ESCs and mechanical properties were systematically investigated through three-dimensional reconstruction and thermodynamic *** results reveal that the addition of Ti increased ESCs'size and porosity,while the introduction of Nb refined ESCs and decreased ***,large-sized Al_3(Zr,Ti)phases formed and degraded the mechanical *** introduction of Ce resulted in the poisoning effect and reduced mechanical properties.

关键词： aluminium alloy high-pressure die-casting externally solidified crystals non-heat treatment

Enhanced solid-electrolyte interface efficiency for practically viable hydrogen-air fuel cell systems

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Journal of Energy Chemistry 2025年第1期100卷 356-368页

作者： Venkitesan Sakthivel Dong Jin Yoo Graduate School Department of Energy Storage/Conversion Engineering (BK21 FOUR) Hydrogen and Fuel Cell Research Center Jeonbuk National University Jeonju Department of Life science Jeonbuk National University

Proton exchange membrane fuel cells （PEMFCs） provide an appealing sustainable energy system,with the solid-electrolyte membrane playing a crucial role in its overall ***,sulfonated poly（1,4-phenylene ether-ether sulfone）(SPEES),an aromatic hydrocarbon polymer,has garnered considerable attention as an alternative to Nafion ***,the long-term durability and stability of SPEES present a significant *** this context,we introduce a potential solution in the form of an additive,specifically a core–shell-based amine-functionalized iron titanate （A–Fe2TiO5）,which holds promise for improving the lifetime,proton conductivity,and power density of SPEES in *** modified SPEES/A–Fe2TiO5composite membranes exhibited notable characteristics,including high water uptake,enhanced thermomechanical stability,and oxidative ***,the SPEES membrane loaded with 1.2 wt%of A–Fe2TiO5demonstrates a maximum proton conductivity of 155 mS cm-1,a twofold increase compared to the SPEES membrane,at 80°C under 100%relative humidity （RH）.Furthermore,the 1.2 wt%of A–Fe2TiO5/SPEES composite membranes exhibited a maximum power density of 397.37 mW cm-2and a current density of 1148 mA cm-2at 60°C under 100%RH,with an opencircuit voltage decay of 0.05 m V/h during 103 h of continuous *** study offers significant insights into the development and understanding of innovative SPEES nanocomposite membranes for PEMFC applications.

关键词： Acid-base Hybrid membrane Proton conductivity Polymer electrolyte fuel cell Single-cell performance