RESEARCH PAPER
Density functional theory study on crystal nickel phosphides

https://doi.org/10.1016/S1872-5813(07)60029-2Get rights and content

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.

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      Each P atom forms a triangular prism structure with 3 Ni atoms located in the center of the vertical plane and 6 Ni atoms located at the vertex. The relatively large P atom is usually located in the center of the triangular prism, so it can be well accommodated [18,19]. Furthermore, Ni2P(0 0 1) plane is reported to be the main active plane for the HDS reaction [20].

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    Foundation item: Supported by the National Natural Science Foundation of China (20473111, 20403028) and the Major State Basic Research Development Program of China (973 Program, 2004CB217802).

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