Title of article
Density functional theory study on crystal nickel phosphides
Author/Authors
REN، نويسنده , , Jun and WANG، نويسنده , , Jian-guo and LI، نويسنده , , Junfen and Li، نويسنده , , Yong-wang، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2007
Pages
7
From page
458
To page
464
Abstract
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.
Keywords
Nickel phosphide , Density functional theory , crystal structure , catalytic activity
Journal title
Journal of Fuel Chemistry and Technology
Serial Year
2007
Journal title
Journal of Fuel Chemistry and Technology
Record number
1707226
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