采用基于密度泛函理论的第一性原理赝势平面波方法,研究了V元素掺杂对LiNH2的电子结构和解氢性能的影响.计算结果显示,V元素掺杂LiNH2晶体模型的负合金形成热减少,LiNH2体系结构的稳定性减弱,合金化增强了体系的解氢能力.Mulliken集居数、电子态密度与电子密度的进一步分析发现:掺杂V以后,通过电荷补偿,N与H之间离子性相互作用增强,共价性相互作用减弱;费米能级(EF)处键峰值增大,能隙△EH-L变窄,LiNH2的解氢能力提高.
参考文献
| [1] | Brenda Johnston;Michael C. Mayo;Anshuman Khare .Hydrogen: the energy source for the 21st century[J].Technovation: The International Journal of Technological Innovation, Entrepreneurship and Technology Management,2005(6):569-585. |
| [2] | Chen P;Xiong ZT;Luo JZ;Lin JY;Tan KL .Interaction of hydrogen with metal nitrides and imides[J].Nature,2002(6913):302-304. |
| [3] | Hu YH;Ruckenstein E .Ultrafast reaction between Li3N and LiNH2 to prepare the effective hydrogen storage material Li2NH[J].Industrial & Engineering Chemistry Research,2006(14):4993-4998. |
| [4] | Nakamori Y;Miwa K;Ninomiya A et al.Correlation between thermo dynamical stabilities of metal borohydrides and cation electrone gativities:First principles calculations and experiments[J].Physical Review B:Condensed Matter,2006,74(04):045126. |
| [5] | Ichikawa T;Leng H Y;Isobe S et al.Recent development on hydrogen storage properties in metal-N-H systems[J].Journal of Power Sources,2006,159(01):126. |
| [6] | Leng H Y;Ichikawa T;Isobe S et al.Desorption behaviours from metal-N-H systems synthesized by ball milling[J].Journal of Alloys and Compounds,2005,404-406:443. |
| [7] | Yang J;Ciureanu M;Roberge R .Preparation and hydrogen storage properties of Mg1-xNx (x《0.45 wt.％) composites[J].Journal of Alloys and Compounds,1999,287(01):251. |
| [8] | Zhang Z;J in J et al.Anomalous alloying behavior induced by irradiation in a system with a large positive heat of mixing[J].Physical Review B:Condensed Matter,1995,51(13):8076. |
| [9] | Song Y;Guo Z X;Yang R .Influence of selected alloying elements on the stability of magnesium hydride for hydrogen storage applications:A first principles investigation[J].Physical Review B:Condensed Matter,2004,69(09):094205. |
| [10] | Hammer B.;Norskov JK.;Hansen LB. .Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals[J].Physical Review.B.Condensed Matter,1999(11):7413-7421. |
| [11] | Kasama T;Shiozawa F;Isozaki T;Matsunawa M;Wakabayashi K;Odai T;Yajima N;Miwa Y;Negishi M;Ide H .Effect of the H2 receptor antagonist nizatidine on xerostomia in patients with primary Sjogren's syndrome.[J].Modern rheumatology,2008(5):455-459. |
| [12] | Hao ZQ;Zhang J;Li YT;Lu X;Yuan XH;Zheng ZY;Wang ZH;Ling WJ;Wei ZY .Prolongation of the fluorescence lifetime of plasma channels in air induced by femtosecond laser pulses[J].Applied physics, B. Lasers and optics,2005(4):627-630. |
| [13] | Yu Liu;Kumi Horikawa;Minako Fujiyosi;Nobuyuki Imanishi;Atsushi Hirano;Yasuo Takeda .Layered lithium transition metal nitrides as novel anodes for lithium secondary batteries[J].Electrochimica Acta,2004(21):3487-3496. |
| [14] | 袁江,周惦武,彭平,侯德政.LiNH_2-X（X=Mg,Al,Ti,Nb）体系解氢性能的第一原理计算[J].化学学报,2011(14):1715-1720. |
| [15] | Dehouche Z;Djiaozandry R;Goyette J et al.Evalution techniques of cycling effect on thermodynamic and crystal structure properties of Mg2 Ni alloys[J].Journal of Alloys and Compounds,1999,288(1-2):269. |
| [16] | Ichikawa T;Hanada N;Isobe S et al.Hydrogen storage properties in Ti catalyzed Li2N2 H system[J].Journal of Alloys and Compounds,2005,404-406:435. |
| [17] | WANG Jingchuan,LI Zhinian,LI Hualing,MI Jing,L(U) Fang,WANG Shumao,LIU Xiaopeng,JIANG Lijun.Enhancement of Ti-Cr-V BCC alloys on the dehydrogenation kinetics of Li-Mg-N-H hydrogen storage materials[J].稀有金属（英文版）,2010(06):621-624. |
| [18] | Vanderbilt D .Soft self consistent pseudopotentitals in a generalize deigen value formalism[J].Physical Review B:Condensed Matter,1990,41(11):7892. |
| [19] | Nakamura H.;Pettifor DG.;Nguyen-Manh D. .Electronic structure and energetics of LaNi5, alpha-La2Ni10H and beta-La2Ni10H14[J].Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics,1998(2):81-91. |
| [20] | Orimo S;Nakamori Y;Kitahara G;Miwa K;Ohba N;Noritake T;Towata S .Destabilization and enhanced dehydriding reaction of LiNH2: an electronic structure viewpoint[J].Applied physics, A. Materials science & processing,2004(7):1765-1767. |
| [21] | Song Y;Guo ZX .Electronic structure, stability and bonding of the Li-N-H hydrogen storage system[J].Physical review, B. Condensed matter and materials physics,2006(19):5120-1-5120-7-0. |
| [22] | C. Li;P. Peng;D.W. Zhou;L. Wan .Research progress in LiBH4 for hydrogen storage: A review[J].International journal of hydrogen energy,2011(22):14512-14526. |
| [23] | Zhou D W;Liu J S;Xu S H et al.First principles study on the improved dehydrogenating properties of MgH2 systems with metal fluorides[J].Materials Science,2010,28(01):229. |
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%