利用电荷自洽离散变分Xα(SCC-DV-Xα)方法计算了吸热型金属合金化对钒基贮氢材料性能的影响.结果表明:在V63H64中加入吸热型金属Cr,Mn,Fe,Co,Ni后,随着原子序数的增加,V51M12H64中H的净电荷逐渐增加,V的净电荷逐渐减小;氢化物V51M12H64中V-H之间的离子性相互作用逐渐减弱,共价性相互作用逐渐增强.材料放氢的平衡压力与其费米能有很好的一致关系,加入吸热型金属后,氢化物V51M12H64中费米能增加,氢化物更不稳定,从而改善材料的吸放氢性能.
The Xα(SCC-DV-Xα) cluster method was employed to study the effect of endothermic metals on the properties of vanadium-based storage hydrogen materials. The results show that the net charge of H in V51M12H64 increases while that of V decreases gradually with the increase of atomic number, with adding of endothermic alloys-Cr, Mn, Fe, Co, Ni into V63H64. The ionic interaction between V and H in V51M12H64 decreases while the covalent interaction is strengthened contrarily. As well, the equilibrium pressure of releasing hydrogen has good agreement with Fermi energy, that is, the Fermi energy of V51M12H64 increases with the adding of endothermic metals. So the capacity of absorbing and releasing hydrogen is improved by adding of endothermic metals in storage hydrogen materials.
参考文献
| [1] | 胡子龙.贮氢材料[M].北京:化学工业出版社,2002:1. |
| [2] | Yukawa H;Takagi M;Teshima A et al.[J].Journal of Alloys and Compounds,2002,330-332:105. |
| [3] | Yamashita S;Komiya D;Yukawa K .[J].Journal of Alloys and Compounds,2004,364:137. |
| [4] | 刘剑,陈立新,郑坊平,代发帮,陈长聘.Zr含量对（Ti-Cr）45-xV55Zrx（x=1～7）合金微结构及储氢性能的影响[J].稀有金属材料与工程,2005(12):1871-1874. |
| [5] | 彭述明,赵鹏骥,杨茂年,姚书久,罗顺忠,徐志磊.金属钒及其氢化物的晶体结构模拟[J].原子能科学技术,2000(05):469-472. |
| [6] | Matumura T;Yukawa H;Morinaga M .[J].Journal of Alloys and Compounds,1999,284:82. |
| [7] | Yukawa H;Matsumura T;Morinaga M et al.[J].Journal of Alloys and Compounds,1999,293-295:227. |
| [8] | Li Rong;Zhou Shangqi;Chen Changguo et al.[J].Acta Physico Chimica Sinica,2005,21(07):716. |
| [9] | 李荣,周上祺,梁国明,刘守平,陈昌国.贮氢材料VHx（x=0,1,2）电子结构的DV-Xα研究[J].中国有色金属学报,2005(03):391-396. |
| [10] | Jin Guo;Wenlou Wei;Shuyuan Ma et al.[J].Materials Science and Engineering,2003,B98:21. |
| [11] | Takanori N;Mihoko O;Ken K et al.[J].Journal of Alloys and Compounds,2002,330:307. |
| [12] | Yamanaka S;Yamada K;Kurosaki K et al.[J].Journal of Alloys and Compounds,2002,330:313. |
| [13] | Xiaodong Wang;Min Qi;Chuang Dong .[J].Journal of Non Crystalline Solids,2003,318:142. |
| [14] | Nambu T;Ezaki H;Takagi M .[J].Journal of Alloys and Compounds,2002,330:318. |
| [15] | Guo Jin;Huang Li .[J].Journal of Physics and Chemistry of Solids,2001,62:2055. |
| [16] | Ellis D E;Painter G S .[J].Physical Review B:Condensed Matter,1970,2(04):2887. |
| [17] | 肖慎修;孙泽民;刘洪霖.量子化学中的离散变分Xα方法及计算程序[M].成都:四川大学出版社,1986:120. |
- 下载量()
- 访问量()
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%