Ta掺杂的Ir-Ta-O是电化学工业中具有代表意义的电极材料。采用基于密度泛函理论(DFT)的投影缀加平面波中的广义梯度近似方法，对金红石型Ir8O16和Ta掺杂的Ir7Ta1O16复合氧化物的晶体和电子结构进行计算。结果表明，IrO2的结构数据与文献报导相吻合。掺 Ta的Ir7Ta1O16存在2种不同结构，二者晶体结构参数、系统总能和电子结构很接近。Ta掺杂可使Ir8O16晶胞体积增大，使体系相对稳定。掺Ta的(Ir,Ta)O2与IrO2类似，也体现金属的导电特性。Ta原子比Ir原子失电子能力强，掺杂后Ta原子周围的电子向O原子转移，为体系提供了更多的离子键。
Ta-doped Ir-Ta-O has been used as a benchmark anode material in the electrochemical processes. The lattice structure and the electronic structure of the composite oxide, rutile Ir8O16 and Ta-doped Ir7Ta1O16 were investigated by using the projector augmented wave method (PAW) and generalized gradient approximation (GGA) based on the density functional theory (DFT). The results suggest that the calculated equilibrium parameters of IrO2 are in good agreement with data in the available literatures. There exist two different structures of Ta doped Ir7Ta1O16, and they have the similar crystal structure, total energy of system and electronic structure. By doping Ta into rutile IrO2, the cell volume increases and the system becomes more stable, and the electrical conductivity of mixed Ir7Ta1O16 is similar to that of IrO2. Ta has greater tendency to lose the electron than Ir and the electrons around Ta transfer to O atoms, forming stronger ionic bonds.
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