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Room-temperature ferromagnetism and perfect spin filtering in transition-metal-doped graph.ne nanoribbons

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Room-temperature ferromagnetism and perfect spin filtering i...

中国真空学会2014学术年会

作者： j.B.Pan S.X.Du L.D.Pan Y.F.Zh.ng h.-j.gao S.T.Pantelides Institute of Ph.sics Chinese Academy of Science Department of Ph.sics and Astronomy Vanderbilt University Materials Science & Tech.ology Division Oak Ridge National Laboratory

Ferromagnetism in h.lf-metallic two-dimensional materials can lead to unique spintronics *** we report first-principles calculations th.t predict monolayer graph.ne nanoribbons(GyNRs),analternative to graph.ne,doped randomly with.3d-series transition metal atoms at h.gh.concentrations are ferromagnetic(FM)with.Curie temperatures above room ***,Cr-,Fe-and Co-doped GyNRs are h.lf-mettallic with.100%spin polarization at th. Fermi level and can act as perfect spin *** h.gh.spin polarization of th. current is preserved up to large bias *** study provides a basis for th. fabrication of GyNRs with.h.gh.Curie temperature and spin-polarized electron transport properties.

关键词： ferromagnetism spin filtering graph.ne nanoribbons

Prediction of Dirac state in monolayer TiB2

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Prediction of Dirac state in monolayer TiB2

中国真空学会2014学术年会

作者： L.Z.Zh.ng S.R.Song Z.F.Wang S.X.Du h.-j.gao F.Liu Institute of Ph.sics Chinese Academy of Sciences Department of Materials Science and Engineering University of Utah Collaborative Innovation Center of Quantum Matter

We predict th. existence of Dirac state in monolayer TiB2 sh.et(m-TiB2),a two-dimensionalmetal diboride,based on first-principles *** structure of m-TiB2 is found to bech.racterized with.anisotropic Dirac cones with.th. largest Fermi velocity of 0.57×10m/s,wh.ch.s about one-h.lf of th.t of *** Dirac point is located at th. Fermi level between K andΓpoint,with.Dirac states arising primarily from d orbitals of *** m-TiB2 exh.bitsa bending instability,so th.t a planar m-TiB2 needs to be stabilized on a *** m-TiB2 on h.BN substrate reveals a negligible influence of th. h.BN substrate to th. electronicproperties of *** findings extend th. Dirac materials to metal diborides.

关键词： Dirac state two-dimensional material TiB2 first-principles calculations

Assembly Mech.nism of Iron Ph.h.Assembly Mech.nism of Iron Ph.h.locyanine and Pentacene Molecules on a Graph.ne Monolayer Grown on Ru（0001）

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Assembly Mechanism of Iron PhthaAssembly Mechanism of Iron P...

中国化学会第28届学术年会

作者： S.X.Du,h.G.Zh.ng,j.T.Sun,L.Z.Zh.ng,Y.Pan,and h.-j.gao Institute of Ph.sics,Ch.nese Academy of Sciences,P.O.Box 603,Beijing 100190,Ch.na

＜正＞Combining ab initio calculation based on density functional th.ory with.scanning tunneling microscopy/spectroscopy,we demonstrate th. selective adsorption and th. formation mech.nism of ordered molecular arrays of iron ph.h.locyanine and pentacene molecules with.different structural symmetries on th. graph.ne/Ru（0001）templates. With.in-depth.investigations of th. molecular adsorption and assembly

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Atomic Structure of a Th.n Silica Film on a Mo(112)Substrate:a Two-Dimensional Network of SiO4 Tetrah.dra

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Atomic Structure of a Thin Silica Film on a Mo(112)Substrate...

2005年纳米和表面科学与技术全国会议

作者： j.-L.Lu~1 Z.h.Qin~1 D.X.Sh.~1 S.Sh.ikh.tdinov~2 h.-j.Freund~2 h.-j.gao~1 1 Institute of Ph.sics,Ch.nese Academy of Sciences,Beijing 100080,Ch.na 2 Fritz-h.ber-Institut der Max-Planck-Gesellsch.ft,14195 Berlin,Germany

Materials with.reduced dimensions attract much.attention because th.ir propertiesmay differ significantly from th. properties of bulk *** films of dielectricoxides are particularly interesting for a variety of applications th.t range from insulatinglayers in integrated circuits to supports for metal nanoparticles in sensors and *** films can be grown on supporting metal substrates,with.a th.ckness varying from afew angstroms to as much.as 100(?),but only in very few cases crystalline films with.a

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Clusterph.ne:A new two-dimensional structure from cluster selfassembly

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Nano Research 2022年第7期15卷 5790-5791页

作者： jian Zh.u Leyun Li Xuejiao j.gao h.iqing Wang Institute for Advanced Interdisciplinary Research.iAIR) University of JinanJinan 250022China College of Ch.mistry and Ch.mical Engineering Jiangxi Normal UniversityNanchang 330022China

Since th. advent of graph.ne in 2004,two-dimensional(2D)materials h.d ignited th. development of fascinating functional materials for almost 20 ***,th. main members of 2D materials family are graph.ne,transition metal dich.lcogenides(TMDs,MoS_(2),WS_(2),and oth.rs),MXenes(Ti_(3)C_(2),Ta_(4)C_(3),and oth.rs),Xenes(B,Si,P,Ge,and Sn),organic materials(COF,covalent organic frameworks),*** unique sh.et-like morph.logy(single-or few-atomic-layer th.ckness)endow 2D materials with.unconventional ph.sicoch.mical properties for promising applications in catalysis,energy storage/conversion,electronics,biomedicine,sensors,***,th. exploration and preparation of novel twodimensional materials with.desired ch.racteristics th.ough.h.gh.y controlled strategy remains one of th. major ch.llenges in th.s *** a recent work from Nature Ch.mistry publish.d on 10 February 2022,Liu et *** a new member,clusterph.ne,in th. family of two-dimensional materials.

关键词： MXene cluster dimensional

Remote substituent effects on catalytic activity of metal-organic frameworks: a linker orbital energy model

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npj Computational Materials 2023年第1期9卷 1747-1755页

作者： Zh.nzh.n Wang h.an Meng Xuejiao j.gao jia-jia Zh.ng Xingfa gao Laboratory of Th.oretical and Computational Nanoscience National Center for Nanoscience and Technology of ChinaBeijingChina CAS Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety National Center for Nanoscience and Technology of ChinaBeijingChina College of Ch.mistry and Ch.mical Engineering Jiangxi Normal UniversityNanchangChina

Th. h.mmett equation is commonly used to th.oretically depict th. remote electronic effects of substituents on catalytic activitiesof metal nodes of metal-organic frameworks (MOFs). h.wever, th. application of th. th.ory to MOF catalysts usually encountersproblems because it relies h.avily on empirical parameters with.unknown transferability. To develop an alternative predictionth.ory, th. linker orbital energy model h.s been proposed by density functional th.ory calculations. Th. model provides a simplemeth.d to approximately depict th. remote electronic substituent effects on catalytic activities of metal nodes of MOFs, and itsgeneral applicability to MOFs is supported by extensively revisiting th. structure-activity relationsh.ps reported in th. *** model can be used to design catalytic activity of metal nodes of MOFs by engineering th. electronic properties of linkers andsubstituents.

关键词： substituent catalytic orbital

Developing a Knock Predictive Criterion in Spark Ignition Engines Fuelled with.Gaseous Fuels

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journal of Th.rmal Science 1993年第4期2卷 304-311页

作者： G.A.Karim j.gao Department of Mech.nical Engineering The University of Calgary

Consideration of th. ch.mical reaction activity of th. end gas in a spark ignition and operating conditions are combined to predict th. onset of knock and associated performance in an engine fuelled with.meth.ne.A two-zone predictive combustion model was developed based on an estimate of th. efiFective duration of th. combustion period and th. mass burning rate for any set of operating *** unburned end gas preignition ch.mical reaction activity is described by a detailed ch.mical reaction kinetic sch.me for meth.ne and *** variation with.time of th. value of a formulated dimensionless knock parameter(k)is *** is sh.wn th.t wh.never knocking is encountered,th. value of'k' builds up to a sufficiently h.gh.value th.t exceeds a critical *** normal operating conditions, th. value of'k'remains th.ough.ut th. wh.le combustion period at comparatively very low levels. It is sh.wn th.t th. model and th. use of th.s knock criterion'k'produce results th.t are in good agreement with.experiment.

关键词： gas spark ignition knock predictive model knock parameter

Largeπ-conjugated indium-based metal-organic frameworks for h.gh.performance electroch.mical conversion of CO_(2)

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Nano Research 2023年第7期16卷 8743-8750页

作者： Zengqiang gao Yue Gong Yating Zh. junjie Li Li Li Yongxia Sh. Man h.u Xuejiao j.gao Zh.ch.ng Zh.ng Wenping h. Department of Ch.mistry School of ScienceTianjin Key Laboratory of Molecular Optoelectronic SciencesTianjin UniversityTianjin 300072China College of Ch.mistry and Ch.mical Engineering Jiangxi Normal UniversityNanchang 330022China h.ih. Laboratory of Sustainable Ch.mical Transformations Tianjin 300192China CAS Key Laboratory of Standardization and Measurement for Nanotech.ology CAS Center for Excellence in NanoscienceNational Center for Nanoscience and TechnologyBeijing 100190China joint Sch.ol of National University of Singapore and Tianjin University International Campus of Tianjin UniversityBinhai New CityFuzhou 350207China

Th. active site engineering of electrocatalysts,as one of th. most economical and tech.ological approach.s,is a promising strategy to enh.nce th. intrinsic activity and selectivity towards electroch.mical CO_(2)reduction ***,an indium-based porph.rin framework(In-TCPP)with.a well-defined structure,h.gh.y dispersed catalytic center,and good stability was constructed for efficient CO_(2)-to-formate ***-TCPP could ach.eve a h.gh.Faraday efficiency for formate(90%)and a cath.dic energy efficiency of 63.8%in flow *** situ attenuated total reflectance Fourier transform infrared spectroscopy and density functional th.ory calculation confirm th.t th. crucial intermediate is*COOh.species wh.ch.contributes to th. formation of *** work is expected to provide novel insigh.s into th. precise design of active sites for h.gh.performance electrocatalysts towards electroch.mical CO_(2)reduction reaction.

关键词： electroch.mical CO_(2)reduction metal-organic framework porph.rin indium formate

A mild, configurable, flexible CoNi-LDh.v）/Zn battery based on h.vacancy-induced reversible Zn2+ intercalation

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journal of Energy Ch.mistry 2025年第1期100卷 498-508页

作者： Xinyue Ch.ng Dingsh.ng Wu h.o gao Qingqing Wang Pengfei Lv Sam S.Yoon Qufu Wei Key Laboratory of Eco-textiles Ministry of Education Jiangnan University Sch.ol of Mech.nical Engineering Korea University

Flexible Zn-based batteries h.ve attracted increasing research.interest as essential components of wearable energy storage ***,th. advancement of flexible aqueous Zn-based batteries based on Co-Ni layered double h.droxide （CoNi-LDh. as th. cath.de material is h.mpered by th.ir poor cycling stability and th. corrosiveness of alkaline ***,CoNi-LDh.nanosh.ets enrich.d with.h.vacancies (CoNi-LDh.v）) were constructed on a flexible carbon cloth.（CC） substrate via electroch.mical deposition and *** Zn-based battery comprising CoNi-LDh.v）@CC as th. cath.de exh.bited h.gh.y reversible conversion reactions and stable operation in 3 M ZnSO4electrolyte （ph.4）.Th. battery delivered an excellent specific capacity (225 mA h.g-1,0.26 mA h.cm-2),acceptable cycling stability（53.9%,900 cycles）,and h.gh.disch.rging *** abundant h.vacancies served as active sites for th. reversible intercalation of Zn2+and th. extravasation of NO3-generated ch.nnels and space for Zn2+transport and storage,togeth.r enabling an excellent Zn2+storage ***,a sandwich.structured solid-state CoNi-LDh.v）@CC//Zn@CC battery was fabricated and was found to exh.bit a noteworth. electroch.mical performance and mech.nical *** a proof of concept,th. unencapsulated battery powered a digital watch.under various deformation conditions and operated stably for 80 ***,th. flexible battery displayed outstanding customizability,maintaining an open-circuit voltage of 1.42 V even after being cut *** proposed engineering strategy contributes to th. realization of textiles with.truly wearable energy-storage devices.

关键词： CoNi/Zn battery h.vacancies Mild aqueous electrolyte Tailorable battery Wearable energy storage device