Structure and potential energy surface of Na+/0•(O2)n (n=1-3) complexes

被引：6
|
作者：
Dawoud, Jamal N. [1 ]
Fasfous, Ismail I. [1 ]
Harahsheh, Tareq K. [1 ]
机构：
[1] Hashemite Univ, Fac Sci, Dept Chem, Zarqa 13115, Jordan
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2014年 / 1027卷
关键词：
Density functional theory; Sodium ion complexes; Sodium peroxide; Electrostatic interaction; Oxygen; SODIUM SUPEROXIDE; AB-INITIO; ADSORPTION; ZEOLITES; N-2; IR; THERMODYNAMICS; COADSORPTION; SPECTROSCOPY; IONIZATION;
D O I：
10.1016/j.comptc.2013.10.025
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The bonding and structures of sodium oxides complexes, Na+/0.(O-2)(n), were studied at various levels of density functional theory (DFT). The neutral sodium complexes have stronger binding energies than those of cationic sodium complexes. The mono-ligated complex exhibited the shortest Na-O distance and the strongest bond dissociation energy in these two sets of complexes. In addition, the neutral and cationic sodium complexes have identical sequential bond dissociation energy trends that are highly dependent on the strength of the electrostatic interaction within the complex. (C) 2013 Elsevier B.V. All rights reserved.
引用
收藏
页码：62 / 72
页数：11
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