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

Structures and stabilities of VOxH2O (x= 15) clusters

Jin Rong Chen Xiao-Hong

Citation:

Structures and stabilities of VOxH2O (x= 15) clusters

Jin Rong, Chen Xiao-Hong
PDF
Get Citation

(PLEASE TRANSLATE TO ENGLISH

BY GOOGLE TRANSLATE IF NEEDED.)

  • The equilibrium geometries, vibrational frequencies of VOxH2O (x= 15) and interactions between H2O with VOx(x= 15) are studied by using the density functional theory B3LYP/DZP method. The results show that ground states for VOxH2O (x= 15) belong to C1 point group symmetry,their electronic state is 2A, and in ground state of VOxH2O (x= 1, 4, 5) water molecule H2O is dissociated; H2O molecule is absorbed easily in VOx(x= 15) and VOxH2O(x= 15) are formed; In VOxH2O(x=15), chemical activations of VOxH2O (x= 1, 4, 5) are lower than those of VOxH2O (x= 2, 3); the sequence of interaction strength between H2O and VOx(x= 15) is VO4H2O VO5H2O VOH2O VO3H2O VO2H2O; there is possibility that OH segment and H atom are dissociated easily from VOH2O and VO5H2O, respectively by visible light exposure. Criterion that H2O molecule is dissociated in VOxH2O(x= 15) is obtained by analyzing frequency spectrum.
    • Funds: Project supported by the Education Bureau of Sichuan Provincial Government (Grant Nos. 10ZA105, 10ZX012), and the Science and Technology Bureau of Sichuan Provincial Government (Grant No. 2009PZ0059).
    [1]

    Cox P A 1992 Transition Metal Oxides An Introduction to Their Electronic Structure and Properties (Oxford:Clarendon Press)

    [2]

    Rao C N R, Raveau B 1995 Transition metal oxides (New York: VCH Publishers)

    [3]

    Busca G, Lietti L, Ramis G, Berti F 1998 Appl. Catal. B: Environmental 18 1

    [4]

    Pasel J, Käßner P, Montanari B, Gazzano M, Vaccari A, Makowski W, Lojewski T, Dziembaj R, Papp H 1998 Appl. Catal. B: Environmental 18 199

    [5]

    Yamanaka I, Morimoto K, Soma M, Otsuka K 1998 J. Mol. Catal. A 133 251

    [6]

    Viparelli P, Ciambelli P, Lisi L, Ruoppolo G, Russo G, Volta J C 1999 Appl. Catal. A 184 291

    [7]

    Gao X T, Wachs I E 2000 J. Phys. Chem. B 104 1261

    [8]

    Calatayud M, Silvi B, Andrés J, Beltrán A 2001 Chemical Physics Letters 333 493

    [9]

    Calatayud M, Andrés J, Beltrán A 2001 J. Phys. Chem. A 105 9760

    [10]

    Vyboishchikov S F, Sauer J 2000 J. Phys. Chem. A 104 10913

    [11]

    Chertihin G V, Bare W D, Andrews L 1997 J. Phys. Chem. A 101 5090

    [12]

    Engeser M, Weiske T, Schröder D, Schwarz H 2003 J. Phys. Chem. A 107 2855

    [13]

    Weckhuysen B M, Keller D E 2003 Catal. Today 78 25

    [14]

    Cortez G G, Banares M A 2002 J. Catal. 209 197

    [15]

    Balducci G, Gigli G, Guido M 1983 J. Chem. Phys. 79 5616

    [16]

    Pykavy M, Wüllen van C 2003 J. Phys. Chem. A 107 5566

    [17]

    Du Q, Wang L, Sheng X H, Gao T 2006 Acta Phys. Sin. 55 6308 (in Chinese) [杜泉, 王玲, 谌晓洪, 高涛 2006 物理学报 55 6308]

    [18]

    Du Q, Wang L, Sheng X H 2008 Acta Chim. Sin. 66 23 (in Chinese) [杜泉, 王玲, 谌晓洪, 王红艳, 高涛, 朱正和 2008 化学学报 66 23]

    [19]

    Bjarnason A, Ridge D 1998 Organometallics 17 1889

    [20]

    Jakubikova E, Bernstein E R, 2007 J. Phys. Chem. A 111 13339

    [21]

    Avdeev V I, Tapilin V M 2010 J. Phys. Chem. C 114 3609

    [22]

    Sun K Q, Zhong Q 2008 Environmental Chemistry 27 33 (in Chinese) [孙克勤, 钟秦, 黄丽娜 2008 环境化学 27 33]

    [23]

    Becke A D 1993 J. Chem. Phys. 98 5648

    [24]

    Lee C, Yang W, Parr R G 1988 Phys. Rev. B 37 785

    [25]

    Hunzinaga S 1965 J. Chem. Phys. 42 1293

    [26]

    Dunning T H 1970 J. Chem. Phys. 53 2823

    [27]

    Zhou G D, Duan L Y 2002 Fundamentals of Structural Chemistry (Beijing: Peking university press)pp242, 178, 179 (in Chinese) [周公度, 段连云 2002 结构化学基础 (北京: 北京大学出版社)第242, 178, 179页]

    [28]

    Chen H S, Meng F S, Li X F, Zhang S L 2009 Acta Phys. Sin. 58 0887 (in Chinese) [陈宏善, 孟凡顺, 李向富, 张素玲 2009 物理学报 58 0887]

  • [1]

    Cox P A 1992 Transition Metal Oxides An Introduction to Their Electronic Structure and Properties (Oxford:Clarendon Press)

    [2]

    Rao C N R, Raveau B 1995 Transition metal oxides (New York: VCH Publishers)

    [3]

    Busca G, Lietti L, Ramis G, Berti F 1998 Appl. Catal. B: Environmental 18 1

    [4]

    Pasel J, Käßner P, Montanari B, Gazzano M, Vaccari A, Makowski W, Lojewski T, Dziembaj R, Papp H 1998 Appl. Catal. B: Environmental 18 199

    [5]

    Yamanaka I, Morimoto K, Soma M, Otsuka K 1998 J. Mol. Catal. A 133 251

    [6]

    Viparelli P, Ciambelli P, Lisi L, Ruoppolo G, Russo G, Volta J C 1999 Appl. Catal. A 184 291

    [7]

    Gao X T, Wachs I E 2000 J. Phys. Chem. B 104 1261

    [8]

    Calatayud M, Silvi B, Andrés J, Beltrán A 2001 Chemical Physics Letters 333 493

    [9]

    Calatayud M, Andrés J, Beltrán A 2001 J. Phys. Chem. A 105 9760

    [10]

    Vyboishchikov S F, Sauer J 2000 J. Phys. Chem. A 104 10913

    [11]

    Chertihin G V, Bare W D, Andrews L 1997 J. Phys. Chem. A 101 5090

    [12]

    Engeser M, Weiske T, Schröder D, Schwarz H 2003 J. Phys. Chem. A 107 2855

    [13]

    Weckhuysen B M, Keller D E 2003 Catal. Today 78 25

    [14]

    Cortez G G, Banares M A 2002 J. Catal. 209 197

    [15]

    Balducci G, Gigli G, Guido M 1983 J. Chem. Phys. 79 5616

    [16]

    Pykavy M, Wüllen van C 2003 J. Phys. Chem. A 107 5566

    [17]

    Du Q, Wang L, Sheng X H, Gao T 2006 Acta Phys. Sin. 55 6308 (in Chinese) [杜泉, 王玲, 谌晓洪, 高涛 2006 物理学报 55 6308]

    [18]

    Du Q, Wang L, Sheng X H 2008 Acta Chim. Sin. 66 23 (in Chinese) [杜泉, 王玲, 谌晓洪, 王红艳, 高涛, 朱正和 2008 化学学报 66 23]

    [19]

    Bjarnason A, Ridge D 1998 Organometallics 17 1889

    [20]

    Jakubikova E, Bernstein E R, 2007 J. Phys. Chem. A 111 13339

    [21]

    Avdeev V I, Tapilin V M 2010 J. Phys. Chem. C 114 3609

    [22]

    Sun K Q, Zhong Q 2008 Environmental Chemistry 27 33 (in Chinese) [孙克勤, 钟秦, 黄丽娜 2008 环境化学 27 33]

    [23]

    Becke A D 1993 J. Chem. Phys. 98 5648

    [24]

    Lee C, Yang W, Parr R G 1988 Phys. Rev. B 37 785

    [25]

    Hunzinaga S 1965 J. Chem. Phys. 42 1293

    [26]

    Dunning T H 1970 J. Chem. Phys. 53 2823

    [27]

    Zhou G D, Duan L Y 2002 Fundamentals of Structural Chemistry (Beijing: Peking university press)pp242, 178, 179 (in Chinese) [周公度, 段连云 2002 结构化学基础 (北京: 北京大学出版社)第242, 178, 179页]

    [28]

    Chen H S, Meng F S, Li X F, Zhang S L 2009 Acta Phys. Sin. 58 0887 (in Chinese) [陈宏善, 孟凡顺, 李向富, 张素玲 2009 物理学报 58 0887]

Metrics
  • Abstract views:  6283
  • PDF Downloads:  686
  • Cited By: 0
Publishing process
  • Received Date:  20 June 2011
  • Accepted Date:  10 May 2012
  • Published Online:  05 May 2012

/

返回文章
返回