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磷化镍晶体结构的密度泛函理论研究(英文) 被引量：5

Density functional theory study on crystal nickel phosphides
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摘要 运用密度泛函理论系统地研究了已知的磷化镍晶体如N i3P、N i12P5、N i2P、N i5P4、N iP、N iP2和N iP3等的结构、成键以及相关的热力学稳定性,对于结构简易化合物(N i2P和N iP3)的弹性行为进行了预测。这些数据有助于更好的理解磷化镍的催化活性。 A systematic study of the structure, bonding and relative thermodynamic stability of known crystalline nickel phosphides,such as Ni3P,Ni12P5,Ni2P,Ni5P4,NiP,NiP2 and NiP3,were carried out by density functional theory.The elastic behaviors for structurally less-complex compounds(Ni2P and NiP3) were then predicted.These data may be helpful in understanding the catalytic behavior of nickel phosphides.
作者 任君 王建国 李俊汾 李永旺
机构地区 中国科学院山西煤炭化学研究所煤转化国家重点实验室
出处 《燃料化学学报》 EI CAS CSCD 北大核心 2007年第4期458-464,共7页 Journal of Fuel Chemistry and Technology
基金 National Natural Science Foundation of China(20473111,20403028) Major State Basic Research Development Program of China(973Program,2004CB217802).
关键词 磷化镍 晶体结构 密度泛函理论 催化活性 nickel phosphide crystal structure density functional theory catalytic activity
分类号 O74 [理学—晶体学] O643 [理学—物理化学]
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参考文献33

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同被引文献79

  • 1余夕志,王远强,陈长林,徐南平,王延儒.Ni_2P/TiO_2的制备及其对苯加氢反应的催化性能[J].燃料化学学报,2006,34(1):100-104. 被引量：11
  • 2SONG H, DAI M, SONG H L, WAN X, XU X W. A novel synthesis of Ni2P/MCM-41 catalysts by reducing a precursorof ammonium hypophosphite and nickel chloride at low temperature[ J]. Appl Catal A: Gen, 2013, 462-463: 247-255.
  • 3SONG H, DAI M, SONG H L, WAN X, XU X W, ZHANG C Y, WANG H Y. Synthesis of a Ni2P catalyst supported on anatase-TiO2 whiskers with high hydrodesulfurization activity, based on tfiphenylphosphine[ J]. Catal Commun, 2014, 43 : 151-154.
  • 4OYAMA S T. Novel catalysts for advanced hydroprocessing: Transition metal phosphides [ J ]. J Catal, 2003, 216 (1/2) : 343-352.
  • 5TANMOY D, SUDIPTA D, ABHIJIT M. Study of electronic structure and elastic properties of transition metal and actinide carbides[ J ]. Physica B, 2005, 367(1/4): 6-18.
  • 6FURIMSKY E. Metal carbides and nitrides as potential catalysts for hydroprocessing [ J ]. Appl Catal A: Gen, 2003, 241)( I/2 ) : 1-28.
  • 7STINNER C, TANG Z, HAOUAS M, WEBER T, PRINS R. Preparation and 31p NMR characterization of nickel phosphides on silica[J]. J Catal, 2002, 208(2) : 456-466.
  • 8FUKS D, VINGURT D, LANDAU M V, HERSKOWITZ M. Density functional theory study of sulfur adsorption at the (001) surface of metal-rich nickel phosphides: Effect of the Ni/P ratio[J]. J Phys Chem C, 2010, 114(31 ) : 13313-13321.
  • 9DELSANTE S, SCHMETTERE C, IPSER H, BORZONE G.: Thermodynamic investigation of the Ni-rich side of the Ni-P system [J],J Chem Eng Data, 2010, 55(9) : 3468-3473.
  • 10GUAN J, WANG Y, QIN M L, YANG Y, LI X, WANG A J. Synthesis of transition-metal phosphides from oxidic precursors by reduction in hydrogen plasma[ J]. J Solid State Chem, 2009, 182 (6) : 1550-1555.

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燃料化学学报
2007年 第4期

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