Zr掺杂TiFe电子结构和储氢性能研究

摘要

基于密度泛函理论(DFT)的第一性原理,计算了Zr掺杂TiFe氢化物的电子结构,研究了Zr掺杂引起电子结构变化和对TiFe合金储氢性能的影响.分析对比了电子态密度和Mulliken键布居数的变化.结果表明:Zr掺杂后TiFe合金在反复吸放氢的过程中抗粉化性能和吸放氢的滞后效应得到改善,而体积变化引起的晶胞畸变则导致合金的可逆吸放氢量减少.%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.