Density functional theory study on crystal nickel phosphides

被引：52

作者：

REN, Jun ^{[1
]}

WANG, Jian-guo ^{[1
]}

LI, Jun-fen ^{[1
]}

LI, Yong-wang ^{[1
]}

机构：

[1] State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, 030001, China

来源：

Ranliao Huaxue Xuebao/Journal of Fuel Chemistry and Technology | 2007年 / 35卷 / 04期

基金：

中国国家自然科学基金;

关键词：

Catalyst activity - Crystals - Elasticity - Structure (composition) - Thermodynamics;

D O I：

10.1016/S1872-5813(07)60029-2

中图分类号：

学科分类号：

摘要：

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. © 2007 Institute of Coal Chemistry, Chinese Academy of Sciences.

引用

页码：458 / 464

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