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.
参考文献
| [1] | Bogdanovic B;Eberle U;Felderhoff M et al.[J].Scripta Materialia,2007,56:813. |
| [2] | Vajeeston P;Ravindran P;Fjellvag H .Structural phase stability studies on MBeH3 (M = Li, Na, K, Rb, Cs) from density functional calculations[J].Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics,2008(2):508-514. |
| [3] | 陈玉红;康龙;张材荣 et al.[J].物理学报,2008,57:4866. |
| [4] | Orimo S;Nakamori Y;Eliseo J R et al.[J].Chemical Reviews,2007,107:4111. |
| [5] | Bogdanovi(c) B;Schwickardi M .[J].Journal of Alloys and Compounds,1997,253-254:1. |
| [6] | Majzoub E H;Gross K J .[J].Journal of Alloys and Compounds,2003,356-357:363. |
| [7] | Wang P;Kang X D;Cheng H M .[J].ChemPhysChem:A European Journal of Chemical Physics and Physical Chemistry,2005,6:2488. |
| [8] | 牛雪莲,邓玉福,李雪.氟阴离子掺杂对NaMgH3储氢性能影响的第一性原理研究[J].物理学报,2009(10):7317-7321. |
| [9] | Payne M C;Teter M P;Allan D C et al.[J].Reviews of Modern Physics,1992,64:1045. |
| [10] | Perdew J P;Burke K;Ernzerhof M .[J].Physical Review Letters,1996,77:3865. |
| [11] | Hohenberg P;Kohn W .[J].Physical Review,1964,136:B864. |
| [12] | Pulay P .[J].Chemical Physics Letters,1980,73:393. |
| [13] | Vanderbilt D .[J].Physical Review B:Condensed Matter,1990,41:7892. |
| [14] | Ikeda K;Kogure Y;Nakamori Y;Orimo S .Reversible hydriding and dehydriding reactions of perovskite-type hydride NaMgH3[J].Scripta materialia,2005(3):319-322. |
| [15] | Bouamrane A.;Soulie JP.;Bastide JP.;Laval JP. .Structural characterization of NaMgH2F and NaMgH3[J].Materials Research Bulletin: An International Journal Reporting Research on Crystal Growth and Materials Preparation and Characterization,2000(4):545-549. |
| [16] | R(o)nnebro A;Noréus D;Kadir k et al.[J].Journal of Alloys and Compounds,2000,299:101. |
| [17] | Sun D;Kiyobayashi T;Takeshita H T et al.[J].Journal of Alloys and Compounds,2002,337:L8. |
| [18] | Lφvvik O M;Opalka S M .[J].Physical Review B:Condensed Matter,2005,71:054-103. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%