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

页码：50 / 55

页数：6

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