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Polyoxovanadate ionic crystals with open tunnels stabilized by macrocations for lithium-ion storage

Nano Research 2023年第7期16卷 9267-9272页

作者： Jie Wang Lin Wang Congyan Liu Yan Wang Fei Ye Wen Yan Bo Liu School of Chemistry and Materials Science University of Science and Technology of ChinaHefei 230026China

Polyoxometalates(POMs)with multiple redox active sites have been reported as charge sponge for lithium-ion batteries(LIBs).Herein,we for the first time introduce a polyoxovanadate(POV)ionic crystals with macrocations,[Ni(Phen)_(3)][ClV_(14)O_(34)]Cl(NiV_(14),Phen=1,10-phenanthroline),as an anode material for *** existence of macrocation[Ni(Phen)_(3)]^(2+)stabilizes the open tunnels inside NiV_(14).The NiV_(14)electrode exhibits superior rate capabilities(1083 mAh·g^(-1)at 100 mA·g^(-1)and 384 mAh·g^(-1)at 2000 mA·g^(-1))due to the rapid capacitive dominated contribution and high Li^(+)ions diffusion coefficients(3.3×10^(-12) cm^(-2)·s^(-1)),and it delivers a remarkable cycling stability with a Coulombic efficiency of 99.7%after 1000 cycles at 2000 mA·g^(-1).Such performance can be attributed to the stable structure of NiV14 and the highly reversible valence changes of vanadium during the charge/discharge processes,which are revealed by a combination of in situ X-ray diffraction(XRD),X-ray photoelectron spectroscopy(XPS),and X-ray absorption fine structure(XAFS)*** work not only demonstrates that NiV_(14) with open tunnels stabilized by macrocation is a promising anode material for high performance LIBs,but also provides important references for the rational design of POMs electrode materials in advanced energy storage systems.

关键词： polyoxometalates(POMs) ionic crystals lithium-ion battery(LIB) macrocation energy storage mechanism

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Theoretical prediction of ion conductivity in solid state HfO_2

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Chinese Physics B 2013年第1期22卷 441-446页

作者：张炜陈文周孙久雨姜振益 School of Science Xi'an University of Posts and Telecommunications Institute of Modern Physics Northwest University

A theoretical prediction of ion conductivity for solid state HfO2 is carried out in analogy to ZrO2 based on the density functional calculation. Geometric and electronic structures of pure bulks exhibit similarity for the two materials. Negative formation enthalpy and negative vacancy formation energy are found for YSH （yttria-stabilized hafnia） and YSZ （yttria- stabilized zirconia）, suggesting the stability of both materials. Low activation energies （below 0.7 eV） of diffusion are found in both materials, and YSH＇s is a little higher than that of YSZ. In addition, for both HfO2 and ZrO2, the supercells with native oxygen vacancies are also studied. The so-called defect states are observed in the supercells with neutral and ＋1 charge native vacancy but not in the ＋2 charge one. It can give an explanation to the relatively lower activation energies of yttria-doped oxides and ＋2 charge vacancy supercells. A brief discussion is presented to explain the different YSH ion conductivities in the experiment and obtained by us, and we attribute this to the different ion vibrations at different temperatures.

关键词： ion conduction diffusion in solids ionic crystals density functional calculations

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