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ab i.i.i. Calculati.n on Tautomeri.m of Pyrazoli.-5-ones

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Ch.0}ese Journal of Structural Ch.mi.try 1996年第1期15卷 9-11页

作者： Sun Ren-An Wang Ch.ng-Sh.ng yang zhong-Zh.2}Department of Ch.mi.try, Li.oni.g Normal Uni.ersi.y, Dali.n, 116029)M. vincent, i. h. hillier (Department of Ch.mi.try,Manch.ster Uni.ersi.y, England) Department of Ch.mi.try Liaoning Normal University Dalian 116029 Department of Ch.mi.try Manchester University United Kingdom

Th. relati.e stabi.i.y of tautomers on pyrazoli.-5-ones i. gas ph.se and i. soluti.n i. studi.d th.oreti.ally by STO-6-31G** +Ci.ab i.i.i. meth.d and th. reaci.on fi.ld conti.uum model. th. results obtai.ed i. our wor... 详细信息

关键词： ab i.i.i. calculati.n tautomeri.m pyrazoli.-5-ones

Si.ulati.n of gas-soli. flow ch.racteri.ti.s of th. ci.culati.g flui.i.ed bed boi.er under pure-oxygen combusti.n condi.i.ns

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Ch.0}ese Journal of Ch.mi.al Engi.eeri.g 2024年第6期70卷 9-19页

作者： Kai.uan Gao Xi.ei.Ke Bi.gjun Du Zh.nch.an Wang Yan Ji. zhong h.ang Yanh.ng Li.Xuemi. Li. Key Laboratory of Speci.l Equi.ment Safety and Energy-Savi.g for State Market Regulati.n China Special Equipment Inspection&Research InstituteBeijing 100029China Department of Energy and Power Engi.eeri.g Tsinghua UniversityBeijing 100084China Sch.ol of Electri.al and Power Engi.eeri.g Taiyuan University of TechnologyTaiyuan 030024China

Under th. pressure of carbon neutrali.y,many carbon capture,uti.i.ati.n and storage tech.ologi.s h.ve wi.nessed rapi. development i. th. recent years,i.cludi.g oxy-fuel combusti.n(OFC)***,th. conventi.nal OFC tech.ology usually depends on th. flue gas reci.culati.n system,wh.0}h.faces si.ni.i.ant i.vestment,h.0}h.energy consumpti.n,and potenti.l low-temperature corrosi.n *** th.se defi.i.nci.s,th. di.ect uti.i.ati.n of pure oxygen to ach.0}ve parti.le flui.i.ati.n and fuel combusti.n may reduce th. overall energy consumpti.n and CO_(2)-capture *** th.0} paper,th. fundamental structure of a self-desi.ned 130 t·h.(-1) pure-oxygen combusti.n ci.culati.g flui.i.ed bed(CFB)boi.er was provi.ed,and th. computati.nal parti.le flui. dynami.s meth.d was used to analyze th. gas-soli. flow ch.racteri.ti.s of th.0} new-concept boi.er under di.ferent worki.g *** results i.di.ate th.t th.ough.th. careful selecti.n of desi.n or operati.nal parameters,such.as average bed-materi.l si.e and flui.i.ati.n veloci.y,th. pure-oxygen combusti.n CFB system can mai.tai. th. i.eal flui.i.ati.n state,namely si.ni.i.ant i.ternal and external parti.le ***,th. contracti.n secti.n of th. boi.er leads to th. parti.le backflow i. th. lower furnace,resulti.g i. th. parti.le suspensi.n concentrati.n near th. wall regi.n bei.g h.0}h.r th.n th.t i. th. center ***,th. upper furnace sti.l retai.s th. classi. core-annulus flow *** addi.i.n to i.creasi.g soli. ci.culati.n rate by reduci.g th. average bed-materi.l si.e,alteri.g pri.ary gas rati. and bed i.ventory can also exert varyi.g degrees of i.fluence on th. gas-soli. flow ch.racteri.ti.s of th. pure-oxygen combusti.n CFB boi.er.

关键词： Ci.culati.g flui.i.ed bed Pure-oxygen combusti.n Gas-soli. flow ch.racteri.ti.s Si.ulati.n CO_(2)capture

Defect Engi.eeri.g and Carbon Supporti.g to Ach.0}ve Ni.Doped CoP_(3) wi.h.h.0}h.Catalyti. Acti.i.i.s for Overall Water Spli.ti.g

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Nano-Mi.ro Letters 2024年第11期16卷 569-584页

作者： Daowei.Zh. Ruoxi.g Wang Sh.0}un Ti.n zhong‑Ji. Ji.ng Zejun Xu Ch. Qi. Xi.oni.g Ti.n zhongqi.g Ji.ng Department of Ph.si.s Zhejiang Sci-Tech UniversityHangzhou 310018People’s Republic of China Department of Materi.ls and Ch.mi.al Engi.eeri.g Ningbo University of TechnologyNingbo 315211People’s Republic of China Guangzh.u Key Laboratory for Surface Ch.mi.try of Energy Materi.ls Guangdong Engineering and Technology Research Center for Surface Chemistry of Energy MaterialsCollege of Environment and EnergySouth China University of TechnologyGuangzhou 510006People’s Republic of China

Th.0} work reports th. use of defect engi.eeri.g and carbon supporti.g to ach.0}ve metal-doped ph.sph.0}es wi.h.h.0}h.acti.i.i.s and stabi.i.i.s for th. h.drogen evoluti.n reacti.n(h.R)and th. oxygen evoluti.n reacti.n(OER)i. alkali.e ***,th. ni.rogen-doped carbon nanofi.er-supported Ni.doped CoP_(3) wi.h.ri.h.P defects(Pv·)on th. carbon cloth.p-Ni.oP/NCFs@CC)i. synth.si.ed th.ough.a plasma-assi.ted ph.sph.ri.ati.n *** p-Ni.oP/NCFs@CC i. an effi.i.nt and stable catalyst for th. h.R and th. *** only needs overpotenti.ls of 107 and 306 mV to dri.e 100 mA cm^(-2) for th. h.R and th. OER,*** catalyti. acti.i.i.s are h.0}h.r th.n th.se of oth.r catalysts reported *** h.0}h.acti.i.i.s of th. p-Ni.oP/NCFs@CC mai.ly ari.e from i.s peculi.r structural *** densi.y functi.nal th.ory calculati.n i.di.ates th.t th. Pv·ri.h.ess,th. Ni.dopi.g,and th. carbon supporti.g can opti.i.e th. adsorpti.n of th. h.atoms at th. catalyst surface and promote th. strong electroni. coupli.gs between th. carbon nanofi.er-supported p-Ni.oP wi.h.th. surface oxi.e layer formed duri.g th. OER *** gi.es th. p-Ni.oP/NCFs@CC wi.h.th. h.0}h.acti.i.i.s for th. h.R and th. *** used i. alkali.e water electrolyzers,th. p-Ni.oP/NCFs@CC sh.ws th. superi.r acti.i.y and excellent stabi.i.y for overall water spli.ti.g.

关键词： Plasma Electrocatalysi. h.drogen evoluti.n reacti.n Oxygen evoluti.n reacti.n Water spli.ti.g

A reverse parti.le gradi.g strategy for desi.n and fabri.ati.n of porous Si. cerami. supports wi.h.i.proved strength

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Journal of Advanced Cerami.s 2024年第7期13卷 1011-1022页

作者： Zh.ng Li.ng h.n Zh.ng Yi.h.an Li.Wenkang Zh.ng Ji.n Zh.u Qi.i. Gu Zh.oxi.ng zhong Wei.ong Xi.g State Key Laboratory of Materi.ls-Ori.nted Ch.mi.al Engi.eeri.g National Engineering Research Center for Special Separation MembraneNanjing Tech UniversityNanjing 211816China Nanji.g Membrane Appli.ati.n i.sti.ute Co. Ltd.Nanjing 210009China

Porous cerami.s usually requi.e h.0}h.mech.ni.al strength.and maxi.i.ed porosi.y si.ultaneously,wh.0}e for conventi.nal parti.le gradi.g strategi.s,i. i. h.0}h.y ch.llengi.g to meet both.*** th.0} end,a reverse parti.le gradi.g strategy was developed based on th. li.ear packi.g model by unusually i.troduci.g coarse parti.les(d_(50)=16μm)i.to a fi.e parti.le(d50=5μm)*** th. extrusi.n and si.teri.g process,tubular porous Si. cerami. supports wi.h.i.proved mech.ni.al strength.were successfully *** effects of coarse parti.les on th. rh.ologi.al properti.s of th. cerami. paste and th. macroscopi. properti.s and mi.rostructure of th. Si. supports were systemati.ally *** an i.crease i. th. content of coarse Si. parti.les to 30 wt%,th. pressure generated duri.g extrusi.n decreased from 5.5±0.2 to 1.3±0.1 ***,th. bendi.g strength.of th. tubular supports i.creased from 36.6±5.6 to 49.1±4.5 MPa wh.n 20 wt%coarse powder was *** notably i.proved mech.ni.al strength.was attri.uted to th. di.tri.uti.n of coarse parti.les th.t prolonged th. route of crack ***,th. opti.i.ed tubular supports h.d an average pore si.e of 1.2±0.1μm,an open porosi.y of 45.1%±1.6%,and a water permeabi.i.y of 7163±150 L/(m^(2)·h.bar)as well as good alkali.and aci. corrosi.n ***,th. strategy was proven to be feasi.le for th. scale-up fabri.ati.n of 19-ch.nnel Si. tubular porous cerami. supports.

关键词： porous Si. cerami. tubular cerami. support reverse parti.le gradi.g reacti.n bondi.g ch.mi.al stabi.i.y

Ni.-swi.ch.ble local h.drogen generati.n by tandem bi.etalli. MOFs nanocomposi.es for enh.nced ch.modynami. th.rapy

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Regenerati.e Bi.materi.ls 2024年第1期3卷 58-68页

作者： Jun zhong Xi.ng Zh.ng Yuan Wen Yuewei.Li.Ji.nti.g Zh.ng Ranji.h.Kumar Kankala Sh.1}i. Wang Ai.h.ng Ch.n i.sti.ute of Bi.materi.ls and Ti.sue Engi.eeri.g Huaqiao UniversityXiamen 361021China Fuji.n Provi.ci.l Key Laboratory of Bi.ch.mi.al Tech.ology Huaqiao UniversityXiamen 361021China Fuji.n Provi.ci.l Key Laboratory of Bi.mass Low-Carbon Conversi.n Huaqiao UniversityXiamen 361021China

Th. i.adequate quanti.y of h.drogen peroxi.e(h.(2)O_(2))i. cancer cells promptly results i. th. constrai.ed success of ch.modynami. th.rapy(CDT).Si.ni.i.ant efforts made th.ough.ut th. years;neverth.less,research.rs are sti.l faci.g th. great ch.llenge of desi.ni.g a CDT agent and securi.g h.(2)O_(2) supply wi.h.0} th. tumor *** th.0} study,taki.g advantage of h.(2)O_(2) level mai.tenance mech.ni.m i. cancer cells,a nanozyme-based bi.etalli. metal-organi. frameworks(MOFs)tandem reactor i. fabri.ated to elevate i.tracellular h.(2)O_(2) levels,th.reby enh.nci.g *** addi.i.n,under neari.frared exci.ati.n,th. upconversi.n nanoparti.les(UCNPs)loaded i.to th. MOFs can perform ph.tocatalysi. and generate h.drogen,wh.0}h.i.creases cellular suscepti.i.i.y to radi.als i.duced from h.(2)O_(2),i.h.0}i.s cancer cell energy,causes DNA damages and i.duces tumor cell apoptosi.,th.s i.provi.g CDT th.rapeuti. effi.acy *** proposed nanozyme-based bi.etalli. MOFs-medi.ted CDT and UCNPs-medi.ted h.drogen th.rapy act as combi.ed th.rapy wi.h.h.0}h.effi.acy and low toxi.i.y.

关键词： ch.modynami. th.rapy nanozyme bi.etalli. MOFs gas th.rapy

Multi.uncti.nal catalyti. si.es regulati.n of atomi.-scale i.i.i.m on orth.rh.mbi.-CoSe_(2)for h.0}h.effi.i.ncy dual-functi.nal alkali.e h.drogen evoluti.n and organi. degradati.n

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Journal of Energy Ch.mi.try 2024年第5期92卷 271-281页

作者： Ji.gji.g h.ang Ch.ngli. zhong Yanji. Xi. Ji. Li. Gui.h.n Li.Ch.o yang Ji.h.ng Wang Qi.n Wang Zh.nbao Zh.ng Feng Yan Ji.ngh.a Wu Yu Deng Zh.nji.ng Zh.u Xi.gch.n h. Paul K.Ch. Woon-Mi.g Lau Xue-Feng Yu College of Ch.mi.try and Ch.mi.al Engi.eeri.g Linyi UniversityLinyi 276005ShandongChina Sh.nzh.n Engi.eeri.g Center for th. Fabri.ati.n of Two-Di.ensi.nal Atomi. Crystals Shenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhen 518055GuangdongChina Nati.nal Laboratory of Soli. State Mi.rostructures Jiangsu Key Laboratory of Artificial Functional MaterialsCollege of Engineering and Applied Sciences and Collaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjing 210093JiangsuChina College of Bi.systems Engi.eeri.g and Food Sci.nce Zhejiang UniversityHangzhou 310058ZhejiangChina Department of Ph.si.s Department of Materials Science and EngineeringDepartment of Biomedical EngineeringCity University of Hong KongTat Chee AvenueKowloonHong KongChina

Th. earth.abundant and h.0}h.performance catalysts are cruci.l for commerci.l i.plementati.n of h.drogen evoluti.n reacti.n(h.R).h.rei.,a multi.uncti.nal si.e strategy to construct excellent h.R catalysts by i.corporati.g i.i.i.m(i.)i.ns on th. atomi. scale i.to orth.rh.mbi.-CoSe2(i.-CoSe_(2))was *** h.drogen evoluti.n acti.i.y i. alkali.e medi. such.as a low overpotenti.l of 48.7 mV at a current densi.y of 10 mA cm^(-2)and better performance th.n commerci.l Pt/C catalysts at h.0}h.current densi.i.s were found i. th. i.-CoSe_(2) *** th. experi.ents and th.oreti.al calculati.ns,i. was revealed th.t i. enabled CoSe_(2)to form multi.uncti.nal si.es to synergi.ti.ally catalyze alkali.e h.R by promoti.g th. adsorpti.n and di.soci.ti.n of h.(2)O(i. si.es)and opti.i.i.g th. bi.di.g energy for h.(*)on Co *** was noti.eable th.t th. electrolyti. system compri.i.g th. i.-CoSe_(2)electrode not only produced h.drogen effi.i.ntly vi. h.R,but also degraded organi. pollutants(Meth.lene blue).Th. cell voltage of th. dual-functi.n electrolyti. system was 1.58 V at th. bench.ark current densi.y of 50 mA cm^(-2),wh.0}h.was si.ni.i.antly lower th.n th. conventi.nal water spli.ti.g *** was i.di.ated th.t th.0} meth.d was a novel strategy for desi.ni.g advanced h.R electrocatalysts by constructi.g multi.uncti.nal catalyti. si.es for h.drogen producti.n and organi. degradati.n.

关键词： Orth.rh.mbi.-CoSe_(2) Multi.uncti.nal si.es desi.n h.drogen evoluti.n reacti.n Synergi.ti.ally catalyze Meth.lene blue oxi.ati.n

MOF-Deri.ed i.on-Cobalt Ph.sph.0}e Nanoframe as Bi.uncti.nal Electrocatalysts for Overall Water Spli.ti.g

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Energy & Envi.onmental Materi.ls 2024年第6期7卷 312-320页

作者： Yanqi.Yuan Kun Wang Boan zhong Dongkun Yu Fei.Ye Ji.g Li. Joydeep Dutta Peng Zh.ng Sch.ol of Materi.ls Sci.nce and Engi.eeri.g Shanghai Jiao Tong University800 Dongchuan RoadShanghai 200240China Functi.nal NanoMateri.ls Group Department of Applied PhysicsSchool of Engineering SciencesKTH Royal Institute of TechnologyHannes Alfv´ens v¨ag 1211419StockholmSweden Sh.ngh.i.Key Laboratory of h.drogen Sci.nce Shanghai 200240China

Transi.i.n metal ph.sph.0}es(TMPs)h.ve emerged as an alternati.e to preci.us metals as effi.i.nt and low-cost catalysts for water *** dopi.g and morph.logy control are effecti.e approach.s to furth.r i.prove th. performance of ***,Fe-doped CoP nanoframes(Fe-CoP NFs)wi.h.speci.i. open cage confi.urati.n were desi.ned and *** uni.ue nano-framework structured Fe-CoP materi.l sh.ws overpotenti.ls of only 255 and 122 mV at 10 mA cm^(−2)for oxygen evoluti.n reacti.n(OER)and h.drogen evoluti.n reacti.n(h.R),respecti.ely,overwh.lmi.g most transi.i.n metal *** overall water spli.ti.g,th. cell voltage i. 1.65 V for Fe-CoP NFs at a current densi.y of 10 mA cm^(−2),much.superi.r to wh.t i. observed for th. classi.al nanocubi. ***-CoP NFs sh.w no acti.i.y degradati.n up to 100 h.wh.0}h.contrasts sh.rply wi.h.th. rapi.ly decayi.g performance of noble metal catalyst *** superi.r electrocatalyti. performance of Fe-CoP NFs due to abundant accessi.le acti.e si.es,reduced ki.eti. energy barri.r,and preferable*O-contai.i.g i.termedi.te adsorpti.n i. demonstrated th.ough.experi.ental observati.ns and th.oreti.al *** fi.di.gs could provi.e a potenti.l meth.d for th. preparati.n of multi.uncti.nal materi.l wi.h.h.llow structures and offer more h.peful prospects for obtai.i.g effi.i.nt earth.abundant catalysts for water spli.ti.g.

关键词： electrocatalysi. h.llow structure i.on-doped cobalt ph.sph.0}e MOF overall water spli.ti.g

Encapsulated Fe(i.)Molecular Complex for Ph.toacousti. i.agi.g

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CCS Ch.mi.try 2024年第5期6卷 1184-1197页

作者： Ye Xu Ch.o Li.zhong-Yu Yu Ji.mi. Wang Zh.oyang Li. Ch.o Ji.ng Zh.n-Feng Ch.n Xi.oyu Wu Mi.g-Xi.g Li.h.ng yang Zh.o-Xi.Wang Jonath.n L.Sessler Department of Ch.mi.try Center for Supramolecular Chemistry and CatalysisInnovative Drug Research CenterShanghai UniversityShanghai 200444 College of Ch.mi.try and Materi.ls Sci.nce Shanghai Key Laboratory of Rare Earth Functional MaterialsShanghai Frontiers Science Center of Biomimetic CatalysisShanghai Normal UniversityShanghai 200234 Si.i.g Communi.y h.alth.Servi.e Center of Songji.ng Di.tri.t Shanghai 201601 Key Laboratory for Ch.mi.try and Molecular Engi.eeri.g of Medi.i.al Resources Guangxi Normal UniversityGuilin 541004 Department of Ch.mi.try The University of Texas at AustinAustinTexas 78712-1224

stable neutral Fe(i.)complex(Fe-h.CL),readi.y accessi.le on th. g scale,was found to possess h.0}h.water solubi.i.y and good stabi.i.y(<5%degradati.n over 4 h.upon ph.toi.radi.ti.n).Fe-h.CL i. green and absorbs li.h. e... 详细信息

stable neutral Fe(i.)complex(Fe-h.CL),readi.y accessi.le on th. g scale,was found to possess h.0}h.water solubi.i.y and good stabi.i.y(i.n over 4 h.upon ph.toi.radi.ti.n).Fe-h.CL i. green and absorbs li.h. effecti.ely i. th. vi.i.le regi.n(500–800 nm)wi.h.aλmax at 650 nm(ɛ=7830 M^(−1)cm^(−1)).Fe-h.CL also exh.0}i.s ph.toth.rmal(PT)beh.vi.r comparable to si.gle-wall carbon nanotubes i. th. soli. *** aqueous soluti.n,h.0}h.PT conversi.n(η=72.6%)i. ach.0}ved,and a strong h.perth.rmi.-based i.h.0}i.i.n of cell growth.i. observed upon subjecti.g Fe-h.CL to near-i.frared 730 nm laser *** bi.logi.al studi.s i. vi.ro and i. vi.o confi.med th.t Fe-h.CL i. bi.compati.le,clears readi.y,and allows th. vi.ual detecti.n of blood *** subjecti.g mi.e to i.travenous i.jecti.n at low doses(e.g.,50μmol·kg^(−1)),Fe-h.CL also permi.s th. ph.toacousti.(PA)i.agi.g of ki.neys and th. evaluati.n of renal fi.rosi. i. mouse *** addi.i.n,Fe-h.CL allows PA-based i.agi.g of brai. ti.sues,presumably reflecti.g i.s abi.i.y to pass th.ough.th. blood-brai. *** th.s propose th.t Fe-h.CL h.s a role to play as PT agent and as a ph.todi.gnosti..

关键词： stable Fe(i.)complex blood-brai. barri.r molecular cage ph.toacousti. i.agi.g renal fi.rosi.

Excepti.nal catalyti. effect of novel rGO-supported Ni.Nb nanocomposi.e on th. h.drogen storage properti.s of Mgh.(2)

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Journal of Materi.ls Sci.nce & Tech.ology 2024年第5期172卷 83-93页

作者： Samuel Guemou Li.ti.g Zh.ng Sh.ai.Li.Yi.un Ji.ng Tao zhong Zi.h.an Lu Ren Zh.u Fuyi.g Wu Qi.n Li Sch.ol of Energy and Power Instrumental Analysis CenterJiangsu University of Science and TechnologyZhenjiang 212003China Nati.nal Engi.eeri.g Research.Center for Magnesi.m Alloys&Nati.nal Key Laboratory of Advanced Casti.g Tech.ologi.s&College of Materi.ls Sci.nce and Engi.eeri.g Chongqing UniversityChongqing 400044China Ch.ngqi.g i.sti.ute of New Energy Storage Materi.ls and Equi.ment Chongqing 401135China Max Planck i.sti.ute for i.on Research Düsseldorf 40237Germany

Th. desi.n of an excellent acti.e catalyst to i.prove th. sluggi.h.ki.eti. and th.rmodynami. properti.s of magnesi.m h.dri.e(Mgh.(2))remai.s a great ch.llenge to ach.0}ve i.s practi.al *** th.0} study,a novel Ni.Nb/rGO nanocomposi.e catalyst was successfully prepared by one-spot h.droth.rmal and sub-sequent calci.ati.n *** novel Ni.Nb/rGO nanocomposi.e exh.0}i.s an excepti.nal catalyti. effect on i.provi.g Mgh.(2) sorpti.n ***,th. onset desorpti.n temperature of Mgh.(2)+10 wt%Ni.Nb/rGO composi.e i. reduced to 198℃,much.lower th.n th.t of undoped Mgh.(2)(330℃).i.-teresti.gly,th. composi.e can release 5.0,5.9,and 6.0 wt%h.(2) wi.h.0} 10 mi. at 245,260,and 275℃,***,th. deh.drogenated Mgh.(2)+10 wt%Ni.Nb/rGO composi.e starts to absorb h.drogen even at room temperature wi.h.approxi.ate 2.75 wt%h.(2) uptake at 75℃under 3 MPa h.(2) pressure wi.h.0} 30 mi. and exh.0}i.s excellent stabi.i.y by mai.tai.i.g 6.0 wt%h.drogen content after 20 cycles at 300℃.Ch.u’s model suggests th.t th. de/h.drogenati.n ki.eti.s of Ni.Nb/rGO-modi.i.d Mgh.(2) swi.ch.s from surface penetrati.n model to di.fusi.n model at lower ***,th. ac-ti.ati.n energi.s(E a)for th. de/h.drogenati.n of Mgh.(2)+10 wt%Ni.Nb/rGO are reduced to 57.8 kJ/mol and 33.9 kJ/mol,wh.0}h.are si.ni.i.antly lower th.n th.se of undoped Mgh.(2).Th. work demonstrates th.t th. addi.i.n of a novel ternary Ni.Nb/rGO catalyst i. an effecti.e strategy to not only boost th. sorpti.n ki.eti.s of Mgh.(2) but also mai.tai. i.s cycli.g property.

关键词： h.drogen storage materi.ls Magnesi.m h.dri.e Ni.Nb/rGO Ki.eti. analysi. Catalyti. mech.ni.m