Search

Article

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

First-principles study of influence of dopants Fe on the dehydrogenation properties of VH2

Li Rong Luo Xiao-Ling Liang Guo-Ming Fu Wen-Sheng

First-principles study of influence of dopants Fe on the dehydrogenation properties of VH2

Li Rong, Luo Xiao-Ling, Liang Guo-Ming, Fu Wen-Sheng
PDF
Get Citation
  • In this paper, the influence of doping Fe on the electronic structure and the dehydrogenation property of VH2 is investigated by using the plane wave ultrasofi pseudopotential method which is base on the first principles of density functional theory (DFT). The calculated results are as follows: (1)the unit cell volume, the cell parameter, and the alloy formation heat of VH2 gradually decrease with the increase of Fe; (2) the fermi level electron density increases by dopping Fe; (3)the population the and electron density of V-H bond both decrease with doped Fe. These results indicate that the stability is declined and the interaction between V and H atom is weakened by adding Fe into the VH2 system. So it comes to the conclusion that the hydrogen desorption property of VH2 can be improved by adding Fe.
    • Funds:
    [1]

    Itoh H, Arashima H, Kubo K 2005 J. Alloys Comp. 404 417

    [2]
    [3]

    Young K, Fetcenko M A, Li F 2009 J. Alloys Comp.468 482

    [4]

    Singh B K, Cho S W, Yoon H S 2008 Mate. Chem. Phys. 112 686

    [5]
    [6]

    Pan H G, Li R, Liu Y F 2008 J. Alloys. Comp.463 189

    [7]
    [8]

    Zhu Y F, Liu Y F, Hua F 2008 J. Alloys. Comp.463 528

    [9]
    [10]
    [11]

    Zhou J J, Chen Y G, Wu C L, Pang L J, Zhen X, Gao T 2009 Acta Phys. Sin. 58 7044(in chinese)[周晶晶、陈云贵、吴朝玲、庞立娟、郑 欣、高 涛 2009 物理学报 58 7044]

    [12]

    Elanski D, Lim J W, Mimura K 2006 J. Alloys Comp. 421 203

    [13]
    [14]
    [15]

    Li S C, Zhao M S, Wang L M 2008 Mate. Sci. Eng. B 150 168

    [16]

    Basak S, Shashikala K, Sengupta P 2007 Int. J. Hydr. Ener. 32 4973

    [17]
    [18]

    Sung W C, Jeong H Y, Gun S 2008 Int. J. Hydr. Ener. 33 1700

    [19]
    [20]

    Jeong H Y, Gun S, Sung W C 2007 Int. J. Hydr. Ener. 32 2977

    [21]
    [22]

    Zheng F P, Chen L X, Wang Y R 2006 J. Func. Mate. 37 1438(in chinese)[郑坊平、陈立新、王亚茹 2006 功能材料 37 1438]

    [23]
    [24]
    [25]

    Yu X B, Feng S L, Wu Z 2005 J. Alloys Comp. 393 129

    [26]
    [27]

    Cho S W, Enoki H, Akiba K 2000 J. Alloys Comp. 307 304

    [28]
    [29]

    Yan Y G,Chen Y G, Liang H 2007 J. Alloys Comp. 427 110

    [30]
    [31]

    Yan Y G, Chen Y G, Zhou X X 2006 J. Alloys Comp. 11 122

    [32]
    [33]

    Yan Y G, Chen Y G, Wu C L 2007 J. Power Sources 164 799

    [34]
    [35]

    Zhou X X., Chen Y G, Yan Y G 2008 Rare Metal Mat. Eng. 37 374(in Chinese)[周潇潇、陈云贵、严义刚 2008 稀有金属材料与工程 38 1061]

    [36]

    Li R, Zhou S Q, Liang G M, Liu S P 2007 Chin. J. Inorg. Chem. 23 584(in Chinese)[李 荣、周上祺、梁国明、刘守平 2007 无机化学学报 23 584]

    [37]
    [38]

    Li R, Zhou S Q, Liang G M, Liu S P 2007 Rare Metal Mat. Eng. 36 1592

    [39]
    [40]
    [41]

    Li R, Zhou S Q, Chen C G, Liu S P 2005 Acta Phys. Chim. Sin. 21 716

    [42]

    Matumura T, Yukawa H, Morinaga M 1999 J. Alloys Comp. 284 82

    [43]
    [44]

    Segall M D, Lindan P L, Probert M J 2002 J. Phys Condens. Mat. 14 2717

    [45]
    [46]

    Nakamura H, Nguyen M D, Pettifor D G 1998 J. Alloys Comp. 281 81

    [47]
    [48]

    Zhou D W, Liu J S, Peng P 2008 Sci. Chin. E 38 1061(in Chinese)[周惦武、刘金水、彭 平 2008 中国科学E辑 38 1061]

    [49]
    [50]

    Reilly J J, Wiswall R H 1970 Inorg. Chem. 9 1678

    [51]
    [52]

    Zhao M, Song X P, Pei P, Zhang P L 2009 Rare Metal Mat. En. 38 651(in Chinese)[赵 铭、宋西平、裴 沛、张沛龙 2009稀有金属材料与工程 38 651]

    [53]
    [54]

    Zhang H, Qi K Z, Zahng G Y 2009 Acta Phys. Sin. 58 8077(in Chinese)[张 辉、戚克振、张国英 2009 物理学报 58 8077]

    [55]
    [56]

    Zhao Z Y, Liu Q J, Zhang J 2007 Acta Phys. Sin.56 6592(in Chinese)[赵宗彦、柳清菊、张 瑾 2007 物理学报 56 6592]

    [57]
  • [1]

    Itoh H, Arashima H, Kubo K 2005 J. Alloys Comp. 404 417

    [2]
    [3]

    Young K, Fetcenko M A, Li F 2009 J. Alloys Comp.468 482

    [4]

    Singh B K, Cho S W, Yoon H S 2008 Mate. Chem. Phys. 112 686

    [5]
    [6]

    Pan H G, Li R, Liu Y F 2008 J. Alloys. Comp.463 189

    [7]
    [8]

    Zhu Y F, Liu Y F, Hua F 2008 J. Alloys. Comp.463 528

    [9]
    [10]
    [11]

    Zhou J J, Chen Y G, Wu C L, Pang L J, Zhen X, Gao T 2009 Acta Phys. Sin. 58 7044(in chinese)[周晶晶、陈云贵、吴朝玲、庞立娟、郑 欣、高 涛 2009 物理学报 58 7044]

    [12]

    Elanski D, Lim J W, Mimura K 2006 J. Alloys Comp. 421 203

    [13]
    [14]
    [15]

    Li S C, Zhao M S, Wang L M 2008 Mate. Sci. Eng. B 150 168

    [16]

    Basak S, Shashikala K, Sengupta P 2007 Int. J. Hydr. Ener. 32 4973

    [17]
    [18]

    Sung W C, Jeong H Y, Gun S 2008 Int. J. Hydr. Ener. 33 1700

    [19]
    [20]

    Jeong H Y, Gun S, Sung W C 2007 Int. J. Hydr. Ener. 32 2977

    [21]
    [22]

    Zheng F P, Chen L X, Wang Y R 2006 J. Func. Mate. 37 1438(in chinese)[郑坊平、陈立新、王亚茹 2006 功能材料 37 1438]

    [23]
    [24]
    [25]

    Yu X B, Feng S L, Wu Z 2005 J. Alloys Comp. 393 129

    [26]
    [27]

    Cho S W, Enoki H, Akiba K 2000 J. Alloys Comp. 307 304

    [28]
    [29]

    Yan Y G,Chen Y G, Liang H 2007 J. Alloys Comp. 427 110

    [30]
    [31]

    Yan Y G, Chen Y G, Zhou X X 2006 J. Alloys Comp. 11 122

    [32]
    [33]

    Yan Y G, Chen Y G, Wu C L 2007 J. Power Sources 164 799

    [34]
    [35]

    Zhou X X., Chen Y G, Yan Y G 2008 Rare Metal Mat. Eng. 37 374(in Chinese)[周潇潇、陈云贵、严义刚 2008 稀有金属材料与工程 38 1061]

    [36]

    Li R, Zhou S Q, Liang G M, Liu S P 2007 Chin. J. Inorg. Chem. 23 584(in Chinese)[李 荣、周上祺、梁国明、刘守平 2007 无机化学学报 23 584]

    [37]
    [38]

    Li R, Zhou S Q, Liang G M, Liu S P 2007 Rare Metal Mat. Eng. 36 1592

    [39]
    [40]
    [41]

    Li R, Zhou S Q, Chen C G, Liu S P 2005 Acta Phys. Chim. Sin. 21 716

    [42]

    Matumura T, Yukawa H, Morinaga M 1999 J. Alloys Comp. 284 82

    [43]
    [44]

    Segall M D, Lindan P L, Probert M J 2002 J. Phys Condens. Mat. 14 2717

    [45]
    [46]

    Nakamura H, Nguyen M D, Pettifor D G 1998 J. Alloys Comp. 281 81

    [47]
    [48]

    Zhou D W, Liu J S, Peng P 2008 Sci. Chin. E 38 1061(in Chinese)[周惦武、刘金水、彭 平 2008 中国科学E辑 38 1061]

    [49]
    [50]

    Reilly J J, Wiswall R H 1970 Inorg. Chem. 9 1678

    [51]
    [52]

    Zhao M, Song X P, Pei P, Zhang P L 2009 Rare Metal Mat. En. 38 651(in Chinese)[赵 铭、宋西平、裴 沛、张沛龙 2009稀有金属材料与工程 38 651]

    [53]
    [54]

    Zhang H, Qi K Z, Zahng G Y 2009 Acta Phys. Sin. 58 8077(in Chinese)[张 辉、戚克振、张国英 2009 物理学报 58 8077]

    [55]
    [56]

    Zhao Z Y, Liu Q J, Zhang J 2007 Acta Phys. Sin.56 6592(in Chinese)[赵宗彦、柳清菊、张 瑾 2007 物理学报 56 6592]

    [57]
  • [1] Li Rong, Luo Xiao-Ling, Liang Guo-Ming, Fu Wen-Sheng. Influence of doped rare earth elements on the dehydrogenation properties of VH2. Acta Physica Sinica, 2012, 61(9): 093601. doi: 10.7498/aps.61.093601
    [2] Wu Hong-Li, Zhao Xin-Qing, Gong Sheng-Kai. Effect of Nb doping on electronic structure of TiO2/NiTi interface: A first-principle study. Acta Physica Sinica, 2008, 57(12): 7794-7799. doi: 10.7498/aps.57.7794
    [3] Wu Hong-Li, Zhao Xin-Qing, Gong Sheng-Kai. Effect of Nb on electronic structure of NiTi intermetallic compound: A first-principles study. Acta Physica Sinica, 2010, 59(1): 515-520. doi: 10.7498/aps.59.515
    [4] Wang Ping, Guo Li-Xin, Yang Yin-Tang, Zhang Zhi-Yong. First-principles study on electronic structures of Al, N Co-doped ZnO nanotubes. Acta Physica Sinica, 2013, 62(5): 056105. doi: 10.7498/aps.62.056105
    [5] Yan Xiao-Tong, Hou Yu-Hua, Zheng Shou-Hong, Huang You-Lin, Tao Xiao-Ma. First-principles study of effects of Ga, Ge and As doping on electrochemical properties and electronic structure of Li2CoSiO4 serving as cathode material for Li-ion batteries. Acta Physica Sinica, 2019, 68(18): 187101. doi: 10.7498/aps.68.20190503
    [6] Sun Bo, Liu Shao-Jun, Duan Su-Qing, Zhu Wen-Jun. First-principles calculations of structures, properties and high pressures effects of Fe. Acta Physica Sinica, 2007, 56(3): 1598-1602. doi: 10.7498/aps.56.1598
    [7] Deng Jiao-Jiao, Liu Bo, Gu Mu, Liu Xiao-Lin, Huang Shi-Ming, Ni Chen. First principles calculation of electronic structures and optical properties for -CuX(X = Cl, Br, I). Acta Physica Sinica, 2012, 61(3): 036105. doi: 10.7498/aps.61.036105
    [8] Wang Kai, Xing Yan-Hui, Han Jun, Zhao Kang-Kang, Guo Li-Jian, Yu Bao-Ning, Deng Xu-Guang, Fan Ya-Ming, Zhang Bao-Shun. Growths of Fe-doped GaN high-resistivity buffer layers for AlGaN/GaN high electron mobility transistor devices. Acta Physica Sinica, 2016, 65(1): 016802. doi: 10.7498/aps.65.016802
    [9] Zhang Yong, Tang Chao-Qun, Dai Jun. Anatase TiO2 and red-shift introduced by doping with Fe:pseudopotential calculations and ultraviolet spectroscropy. Acta Physica Sinica, 2005, 54(1): 323-327. doi: 10.7498/aps.54.323
    [10] Wang Zhi-Gang, Zhang Yang, Wen Yu-Hua, Zhu Zi-Zhong. First-principles calculation of structural stability and electronic properties of ZnO atomic chains. Acta Physica Sinica, 2010, 59(3): 2051-2056. doi: 10.7498/aps.59.2051
  • Citation:
Metrics
  • Abstract views:  3664
  • PDF Downloads:  581
  • Cited By: 0
Publishing process
  • Received Date:  03 January 2011
  • Accepted Date:  04 March 2011
  • Published Online:  15 November 2011

First-principles study of influence of dopants Fe on the dehydrogenation properties of VH2

  • 1. Laboratory of Functional Materials, Chongqing Normal University, Chongqing 400047, China

Abstract: In this paper, the influence of doping Fe on the electronic structure and the dehydrogenation property of VH2 is investigated by using the plane wave ultrasofi pseudopotential method which is base on the first principles of density functional theory (DFT). The calculated results are as follows: (1)the unit cell volume, the cell parameter, and the alloy formation heat of VH2 gradually decrease with the increase of Fe; (2) the fermi level electron density increases by dopping Fe; (3)the population the and electron density of V-H bond both decrease with doped Fe. These results indicate that the stability is declined and the interaction between V and H atom is weakened by adding Fe into the VH2 system. So it comes to the conclusion that the hydrogen desorption property of VH2 can be improved by adding Fe.

Reference (57)

Catalog

    /

    返回文章
    返回