Co-adsorptions of CO/N2O, NO/NH3, CO2/N2 and conversion of CO/N2O to CO2/N2 on ZnO graphene-like nanosheet

被引：12
|
作者：
Kaewruksa, Benjawan [1 ]
Wanbayor, Raina [1 ]
Ruangpornvisuti, Vithaya [1 ]
机构：
[1] Chulalongkorn Univ, Dept Chem, Fac Sci, Bangkok 10330, Thailand
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2012年 / 1012卷
关键词：
Adsorption and reaction energies; CO; CO2; N2O; N-2; NO and NH3 gases; AB-INITIO; MOLECULAR CALCULATIONS; POTENTIALS; HYDROGEN; 1ST-PRINCIPLES; NANOWIRES; NANORODS; GROWTH; ARRAYS;
D O I：
10.1016/j.molstruc.2011.12.039
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：
Adsorption energies of CO, CO2, N2O, N-2, NO, NH3 and CO/N2O, NO/NH3 and CO2/N-2 co-adsorptions on the ZnO graphene-like nanosheet (ZnOGLNS) were obtained using DFT calculations. The energies and thermodynamic properties for conversion of CO + N2O to CO2 + N-2 over the ZnOGLNS, its equilibrium constant and adsorption coefficients are reported. The activation energy for the conversion reaction of CO + N2O to CO2 + N-2 over the ZnOGLNS of 42.30 kcal/mol was obtained. The CO + N2O to CO2 + N-2 conversion over the ZnOGLNS is the energetically and thermodynamically preferred reaction. (C) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码：50 / 55
页数：6
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