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| 1 | Understanding electrode materials of rechargeable lithium batteries via DFT calculations显示文摘Rechargeable lithium batteries have achieved a rapid advancement and commercialization in the past decade owing to their high capacity and high power density.Different functional materials have been put forward progressively,and each possesses distinguishing structural features and electrochemical properties.In virtue of density functional theory(DFT) calculations,we can start from a specific structure to get a deep comprehension and accurate prediction of material properties and reaction mechanisms.In this paper,we review the main progresses obtained by DFT calculations in the electrode materials of rechargeable lithium batteries,aiming at a better understanding of the common electrode materials and gaining insights into the battery performance.The applications of DFT calculations involve in the following points of crystal structure modeling and stability investigations of delithiated and lithiated phases,average lithium intercalation voltage,prediction of charge distributions and band structures,and kinetic studies of lithium ion diffusion processes,which can provide atomic understanding of the capacity,reaction mechanism,rate capacity,and cycling ability.The results obtained from DFT are valuable to reveal the relationship between the structure and the properties,promoting the design of new electrode materials. | Tianran Zhang Daixin Li Zhanliang Tao Jun Chen | 2013 | Progress in Natural Science:Materials International2013，23，3： | 2 |
| 2 | Solidification/Adsorption of Heavy Metals by FA/FA-MSWI based Al-Substituted Tobermorite显示文摘Fly ash(FA) was utilized to hydrothermally synthesize FA based Al-substituted tobermorites, and was combined with raw materials of FA and municipal solid waste incineration fly ash(MSWI) to hydrothermally synthesize FA-MSWI based Al-substituted tobermorites. Then optimum samples named FA-T and FM-T were selected, correspondingly. Their intrinsic properties as well as their solidification/stabilization and adsorption of heavy metals were studied. The experimental results showed that the specific surface area of FA-T and FM-T was 28.259 m^2/g and 45.939 m^2/g, respectively. Their pore size distribution, particle size distribution, and median particle size were approximately the same. FA-T and FM-T both had great potential of solidification/stabilization heavy metal to dispose hazardous solid waste. Further, FA-T and FM-T also showed good adsorption efficiency for heavy metals Pb2+ and Cu2+ as adsorbent to treat waste water. | 郭晓潞 LI Daixin | 2019 | Journal of Wuhan University of Technology(Materials Science)2019，34，6： | 2 |
| 3 | A novel nonenzymatic sensor based on CuO nanoneedle/graphene/carbon nanofiber modified electrode for probing glucose in saliva显示文摘 | Daixin Ye Guohai Liang Huixiang Li Juan Luo Song Zhang Hui Chen Jilie Kong | 2013 | Talanta2013，，： | 1 |
| 4 | Structure adapting of bulk FeS_(2) micron particles and the corresponding anode for high performance sodium-ion batteries显示文摘The practical application of Pyrite iron disulfide (FeS_(2)) as anode material of sodium-ion battery is limitedby its low electronic conductivity, large volume changes during charge/discharge. To overcome thesechallenges, a novel structure design single-walled carbon nanotubes (SWCNTs) composited polyaniline(PANI)-wrapped FeS_(2) (FeS_(2)-PANI-SWCNTs) electrodes are successfully achieved in this work. PANI canprotect the FeS_(2) particles from collapse and offer a protective layer to relive the polysulfides shuttlingeffect, and also promote the electron and Naþ diffusion during the chemical conversion process. Underthe dual protection of PANI and SWCNTs, the FeS_(2)-PANI-SWCNTs film electrode demonstrates a goodstructural integrity, which accounts for the excellent rate capability and long cycling performance. Inaddition, the PANI coating and SWCNT network in the fabricated electrode can synergistically anchorpolysulfides and therefore strongly suppress shuttle effect during the chargeedischarge processes,resulting in less capacity loss. The anode with a loading 3.2 mg cm 2 of FeS_(2) coated with PANI exhibitsthe initial coulombic efficiency of 81.5% and delivers a specific capacity of 625.8 mAh g^(-1) after 100 cyclesat 200 mA g^(-1). High flexible and binder-free FeS_(2)-PANI-SWCNTs film anode demonstrates a reversiblecapacity of 537 mAh g^(-1) after 550 cycles at 1 A g^(-1). This research may offer an efficient method toimprove electrochemical performance of the metal sulfides in sodium-ion batteries. | Yong Li Daixin Ye Wen Liu Rui Guo Haijuan Pei Hongbing Zhao Jiujun Zhang Jingying Xie Jilie Kong | 2022 | Journal of Materiomics2022，8，6： | 0 |
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