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Journal of Energy Chemistry 2024年第6期93卷 557-567,I0014页

作者： Hu Yao Yinan Zheng Xin Yu Songjie Hu baolian Su Xiaohui Guo Key Lab of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education The College of Chemistry and Materials ScienceNorthwest UniversityXi’an 710069ShaanxiChina Department of Inorganic Chemistry University of NamurBruxellesB-5000 NamurBelgium

Compared to conventional electrocatalytic water splitting,electrocatalytic ethanol oxidation reaction(EOR)along with hydrogen production is considered a more energy-efficient ***,we prepared a type of novel quaternary alloy catalyst(PtAuCuNi@NF)that exhibits excellent activity for EOR(0.215 V at 10 mA cm^(-2))and hydrogen evolution reaction(HER)(7 mV at 10 mA cm^(-2)).Experimental results demonstrated that both Cu and Ni modulated the electronic environment around Pt and *** electron-rich active center facilitates the rapid adsorption and dissociation of reactants and intermediates for both EOR and ***,in the ethanol-assisted overall water splitting(E-OWS),a current density of 10 mA cm^(-2)was achieved at 0.28 ***,an advanced acid-base self-powered system(A-bsps)that can achieve a self-powered voltage of 0.59 V was ***,the self-driven hydrogen production with zero external power supply was realized by integrating A-bsps with the E-OWS *** interesting results can provide a feasible strategy for designing and developing advanced nanoalloy-based materials for clean energy integration and use in various fields.

关键词： Pt-based alloy Electronic structure Ethanol oxidation Self-powered system Overall water splitting

Hierarchically Macroporous Zeolite ZSM-5 Microspheres for Efficient Catalysis

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Chemical Research in Chinese Universities 2024年第4期40卷 704-711页

作者： ZHENG Mingdan CHEN Ya LIU Zhan LYU Jiamin YE bo SUN Ming-Hui CHEN Li-Hua SU bao-Lian State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan430070P.R.China Laboratory of Inorganic Materials Chemistry(CMI) University of Namur5000NamurWalloniaBelgium

Hollow zeolite microspheres have recently attracted much attention for their applications in catalysis,microreactors and ***,we present hierarchically structured zeolite ZSM-5 microspheres with unique,abundant macropores that allow more efficient use for *** hierarchically macroporous zeolite ZSM-5 microspheres are synthesized under the assistance of water/oil emulsions and using polystyrene nanospheres as *** zeolite microsphere is assembled by uniform hollow zeolite *** large inner cavities and thin zeolite shells lead to smaller diffusion channel and higher improved accessibility to active sites,contributing to high catalytic performance in the catalytic conversion of benzyl alcohol in *** novel zeolite microspheres with impressive performance will be applied to numerous other industrial catalytic reactions.

关键词： Hierarchically porous structure Hollow structure Microsphere Zeolite ZSM-5 Alkylation

Three-dimensional ordered hierarchically porous carbon materials for high performance Li-Se battery

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Journal of Energy Chemistry 2022年第5期31卷 624-636页

作者： Hongyan Li Wenda Dong Chao Li Tarek barakat Minghui Sun Yingying Wang Liang Wu Lang Wang Lei Xia Zhi-Yi Hu Yu Li bao-Lian Su Laboratory of Inorganic Materials Chemistry(CMI) University of NamurB-5000 NamurBelgium namur Institute of Structured Matter(NISM) University of NamurB-5000 NamurBelgium State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430074HubeiChina

Developing host materials with high specific surface area, good electron conductivity, and fast ion transportation channel is critical for high performance lithium-selenium(Li-Se) batteries. Herein, a series of three dimensional ordered hierarchically porous carbon(3D OHPC) materials with micro/meso/macropores are designed and synthesized for Li-Se battery. The porous structure is tuned by following the concept of the generalized Murray’s law to facilitate the mass diffusion and reduce ion transport *** optimized 3D Se/OHPC cathode exhibits a very high 2 nd discharge capacity of 651 m Ah/g and retains 361 m Ah/g after 200 cycles at 0.2 C. Even at a high current rate of 5 C, the battery still shows a discharge capacity as high as 155 m Ah/g. The improved electrochemical performance is attributed to the synergy effect of the interconnected and well-designed micro, meso and macroporosity while shortened ions diffusion pathways of such Murray materials accelerate its ionic and electronic conductivities leading to the enhanced electrochemical reaction. The diffusivity coefficient in Se/OHPC can reach a very high value of 1.3 × 10^(-11)cm^(2)/s, much higher than those in single pore size carbon hosts. Their effective volume expansion accommodation capability and reduced dissolution of polyselenides ensure the high stability of the battery. This work, for the first time, established the clear relationship between textural properties of cathode materials and their performance and demonstrates that the concept of the generalized Murray’s law can be used as efficient guidance for the rational design and synthesis of advanced hierarchically porous materials and the great potential of 3D OHPC materials as a practical high performance cathode material for Li-Se batteries.

关键词： 3D ordered hierarchically porous carbon(OHPC) Shuttle effect Cyclability High rate capability The generalized Murray’s law Li-Se batteries

ZnO@Porous Media,Their PL and Laser Effect

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Journal of Materials Science & Technology 2008年第4期24卷 495-511页

作者： C.bouvy Laboratory of Inorganic Materials Chemistry The University of Namur(FUNDP)61 rue de BruxellesB-5000 NamurBelgium

Optoelectronic nanocomposites are a new class of materials, which exhibit very interesting and particular properties and attract a growing attention due to their potential applications in information storage and optoelectronic devices. Zinc oxide, ZnO, is one of the most interesting binary semiconductor （3.37 eV） with very important optical properties, which can be used in the fields such as short wavelength lasers, blue light emitting diodes, UV detectors, gas sensors, etc. This paper reviews the very recent progress in the prepa- ration of silica-based ZnO nanocomposites. After an introduction reviewing the theoretical background, the article will begin with a survey of the optical properties and the quantum size effect （QSE） of ZnO/SiO2 nanocomposites prepared by the inclusion of ZnO nanoclusters inside silica mesoporous materials. The second part will focus on one of the most interesting properties of ZnO/SiO2 nanocomposites, which is the random lasing effect after one- and two-photon excitation. The final part will deal with the introduction of ZnO nanoparticles inside microporous zeolites and the observation of QSE. For comparison, the photoluminescence （PL） and QSE properties of ZnS nanoparticles occluded in mesoporous media are also described. New potential applications will be discussed since short-wavelength devices are required by industry to design, for instance, new information storage supports and biolabelling devices.

关键词： ZnO nanoparticles Microporous and mesoporous materials Quantum size effect Random lasing effect

Anomalous moire pattern of graphene investigated by scanning tunneling microscopy： Evidence of graphene growth on oxidized Cu（111）

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Nano Research 2014年第1期7卷 154-162页

作者： Nicolas Reckinger Eloise Van Hooijdonk Frederic Joucken Anastasia V. Tyurnina Stephane Lucas Jean-Francois Colome~ Research Center in Physics of Matter and Radiation (PMR) University of Namur Rue de Bruxelles 6 1 B-5000 Namur Belgium

The growth of graphene on oriented （111） copper films has been achieved by atmospheric pressure chemical vapor deposition. The structural properties of as-produced graphene have been investigated by scanning tunneling microscopy. Anomalous moir6 superstructures composed of well-defined linear periodic modulations have been observed. We report here on comprehensive and detailed studies of these particular moir6 patterns present in the graphene topography revealing that, in certain conditions, the growth can occur on the oxygen-induced reconstructed copper surface and not directly on the oriented （111） copper film as expected.

关键词： graphene scanning tunnelingmicroscopy Cu(111) copper oxidation atmospheric pressurechemical vapor deposition

SECOND-ORDER CONVERGENCE PROPERTIES OF TRUST-REGION METHODS USING INCOMPLETE CURVATURE INFORMATION, WITH AN APPLICATION TO MULTIGRID OPTIMIZATION

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Journal of Computational Mathematics 2006年第6期24卷 676-692页

作者： Serge Gratton Annick Sartenaer Philippe L. Toint CERFACS av. G. Coriolis Toulouse France Department of Mathematics University of Namur 61 rue de Bruxelles B-5000 Namur Belgium

Convergence properties of trust-region methods for unconstrained nonconvex optimization is considered in the case where information on the objective function＇s local curvature is incomplete, in the sense that it may be restricted to a fixed set of ＂test directions＂ and may not be available at every iteration. It is shown that convergence to local ＂weak＂ minimizers can still be obtained under some additional but algorithmically realistic conditions. These theoretical results are then applied to recursive multigrid trust-region methods, which suggests a new class of algorithms with guaranteed second-order convergence properties.

关键词： Nonlinear optimization Convergence to local minimizers Multilevel problems.

Comparison of reduced point charge models of proteins: Molecular Dynamics simulations of Ubiquitin

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Science China Chemistry 2014年第10期57卷 1340-1354页

作者： LEHERTE Laurence VERCAUTEREN Daniel P. Unité de Chimie Physique Théorique et Structurale Laboratoire de Physico-Chimie Informatique Namur MEdicine & Drug Innovation Center (NAMEDIC) Department of Chemistry University of Namur Rue de Bruxelles 61 B-5000 Namur Belgium

Reduced point charge models of amino acids are used to model Ubiquitin （PDb： 1UbQ）. They are designed （i） from local ex- tremum positions in charge density （CD） distribution functions built from the Poisson equation applied to smoothed molecular electrostatic potential functions, or （ii） from local maximum positions in promolecular electron density distribution （ED） func- tions. Charge values are fitted versus all-atom Amber99 molecular electrostatic potentials. The program GROMACS is used to generate molecular dynamics trajectories of the protein, under various implementation schemes, solvation, and temperature conditions. Point charges that are not located on atoms are considered as virtual sites with a null mass and radius. The results illustrate that secondary structure is best preserved with the CD-based model at low temperatures and in vacuum. This indi- cates that local potential energy wells are consistent with the all-atom model. However, at room temperature, the structure is best conserved when point charges are forced to be located on atoms, due to a better description of the Coulomb l-4 energy terms. The ED-based model, generated at a lower resolution, led to the largest discrepancies versus the all-atom case. The CD-based model allows the formation of protein-water H-bonds with geometrical properties similar to the all-atom ones. Con- trarily, intra-molecular H-bonds are not well described. Structural, thermodynamical, and dynamical properties of proteins modelled with reduced point charge models are also significantly affected by the choice of the solvent force field.

关键词： molecular electrostatic potential electron density smoothing of molecular fields critical points point charge model protein Ubiquitin

Differential transport of a guild of mutualistic root aphids by the ant Lasius flavus

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Current Zoology 2023年第4期69卷 409-417页

作者： Thomas Parmentier Research Unit of Environmental and Evolutionary biology Namur Institute of Complex Systemsand Institute of LifeEarthand the EnvironmentUniversity of NamurRue de Bruxelles 61B-5000 NamurBelgium Terrestrial Ecology Unit(TEREC) Department of BiologyGhent UniversityK.L.Ledeganckstraat 35B-9000 GentBelgium

Mutually beneficial associations are widespread in ecological *** are typically assembled as multispecies guilds of symbionts that compete for one or more host *** ant Lasius flavus engages in an intriguing and obligate mutualistic association with a community of aphids that are cultivated on plant roots in its *** ant displays a repertoire of amicable behaviors toward the aphids,including their transport.I examined whether *** preferentially carried some of the root *** a no-choice and a choice experiment,I comparatively analyzed the transport rate of 5 obligate and one loosely associated species back to the ant nest and used the transport rate of the ant larvae as a *** associated root aphids were carried back to the nest,but in a clear preferential *** utricularia,Forda Formicaria,and Trama rara were rapidly transported,but slower than the own *** ulmi and Geoica setulosa were collected at a moderate rate and the loosely associated Aploneura lentisci was slowly *** contrast,different species of unassociated aphids were not transported and even provoked aggressive behavior in *** study revealed that co-occurring symbionts may induce different degrees of host attraction,which ultimately may affect the coexistence and assembly of ant-symbiont communities.

关键词： competition Formicidae honeydew rescue behavior symbiosis trophobiont

Catalyst particle shapes and pore structure engineering for hydrodesulfurization and hydrodenitrogenation reactions

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Frontiers of Chemical Science and Engineering 2022年第6期16卷 897-908页

作者： Yao Shi Zhao Li Changfeng Yang Zhanlin Yang Zhenhui Lv Chong Peng bao-Lian Su Weikang Yuan Xinggui Zhou Xuezhi Duan State Key Laboratory of Chemical Engineering East China University of Science and TechnologyShanghai 200237China Dalian Research Institute of Petroleum and Petrochemicals SINOPECDalian 116045China Laboratory of Inorganic Materials Chemistry University of NamurB-5000 NamurBelgium

Catalyst particle shapes and pore structure engineering are crucial for alleviating internal diffusion limitations in the hydrodesulfiirization(HDS)/hydrodeni-trogenation(HDN)of gas *** effects of catalyst particle shapes(sphere,cylinder,trilobe,and tetralobe)and pore structures(pore diameter and porosity)on HDS/HDN performance at the particle scale are investigated via mathematical *** relationship between particle shape and effectiveness factor is first established,and the specific surface areas of different catalyst particles show a positive correlation with the average HDS/HDN reaction *** catalyst particle shapes primarily alter the average HDS/HDN reaction rate to adjust the HDS/HDN effectiveness *** optimal average HDS/HDN reaction rate exists as the catalyst pore diameter and porosity increase,and this optimum value indicates a tradeoff between diffusion and *** contrast to catalyst particle shapes,the catalyst pore diameter and the porosity of catalyst particles primarily alter the surface HDS/HDN reaction rate to adjust the HDS/HDN effectiveness *** study provides insights into the engineering of catalyst particle shapes and pore structures for improving HDS/HDN catalyst particle efficiency.

关键词： hydrodesulfiirization hydrodenitrogenation particle shape pore structure

Non-Adiabatic Phonon Dispersion of Metallic Single-Walled Carbon Nanotubes

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Nano Research 2010年第11期3卷 822-829页

作者： Valentin N.Popov Philippe Lambin Faculty of Physics University of SofiaBG-1164 SofiaBulgaria Research Center in Physics of Matter and Radiation Facultés Universitaires Notre Dame de la PaixB-5000 NamurBelgium

Non-adiabatic effects can considerably modify the phonon dispersion of low-dimensional metallic ***,these effects are studied for the case of metallic single-walled carbon nanotubes using a perturbative approach within a density-functional-based non-orthogonal tight-binding *** adiabatic phonon dispersion was found to have logarithmic Kohn anomalies at the brillouin zone center and at two mirror points inside the *** obtained dynamic corrections to the adiabatic phonon dispersion essentially modify and shift the Kohn anomalies as exemplified in the case of nanotube(8,5).Large corrections have the longitudinal optical phonon,which gives rise to the so-called G-band in the Raman spectra,and the carbon hexagon breathing *** results obtained for the G-band for all nanotubes in the diameter range from 0.8 to 3.0 nm can be used for assignment of the high-frequency features in the Raman spectra of nanotube samples.

关键词： Nanotube phonons G band tight-binding model