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采用基于密度泛函理论(DFT)的平面波赝势(PW-PP)方法,探讨Ti阳离子与F阴离子共同掺杂对氢化物NaMgH3放氢性能影响的内在机制。在F阴离子掺杂替代氢化物中的部分氢提高体系放氢性能的基础上,用Ti取代Na4Mg4H11F中的部分Na。电子结构分析显示,F和Ti共掺杂后,氢的1s能级与Ti的3d能级强的交互作用导致原来靠近费米能级的氢的能级分为两部分:一部分左移远离费米能级;另一部分右移恰好跨越费米能级。同没有掺杂的NaMgH3相比,氢在氢化物中的稳定性降低,有利于氢化物的放氢。
The intrinsic mechanism of the doping of Ti cation and F anion on the hydrogen evolution performance of NaMgH3 hydride was investigated by using the plane wave pseudopotential (PW-PP) method based on density functional theory (DFT). On the basis of partial hydrogen substitution by F anion doping hydride, the partial Na in Na4Mg4H11F was replaced by Ti. Electronic structure analysis shows that the interaction between the 1s level of hydrogen and the 3d level of Ti results in the original hydrogen level close to the Fermi level divided into two parts: Meter level; the other part of the right shift just across the Fermi level. Compared with NaMgH3 without doping, the stability of hydrogen in the hydride decreases, which is in favor of hydrogen desorption.