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《Journal of Chongqing University of Technology(Natural Science)》 2013-04
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First-Principles Investigations of the Electronic Structure and Hydrogen Storage Properties in TiFe with Doping Zr

GAO Hong-ming(School of Optical and Electronic Information, Chongqing University of Technology,Chongqing 400054,China)  
The first principles calculation of plane wave ultra-soft pseudopotential method based upon the density functional theory and generalized gradient approximation have been adopted to investigate the electronic structure and hydrogen storage properties of TiFe hydrogen storage alloy by doping with Zr.Analysis of calculated results,comprising of electronic density,Mulliken band population,shows that the resistance to pulverization and the hystereses of TiFe alloy during absorbing and desorbing hydrogen repeatedly was improved.On the other hand,the lattice distort to cause the reversibility that puts the hydrogen capacities was reduced.
【CateGory Index】: TG139.7
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