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

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• 作者：Benjawan Kaewruksa ; Raina Wanbayor ; Vithaya Ruangpornvisuti ; ^{vithaya.r@chula.ac.th}
• 关键词：Adsorption and reaction energies ; CO ; CO2 ; N2O ; N2 ; NO and NH3 gases
• 刊名：Journal of Molecular Structure
• 出版年：2012
• 期刊代码：62_00222860
• 类别：ch
• 出版时间：28 March, 2012
• 卷：1012
• 期：Complete
• 页码：50-55
• 文件大小：1378 K

摘要

Adsorption energies of CO, CO₂, N₂O, N₂, NO, NH₃ and CO/N₂O, NO/NH₃ and CO₂/N₂ 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 + N₂ over the ZnOGLNS, its equilibrium constant and adsorption coefficients are reported. The activation energy for the conversion reaction of CO + N₂O to CO₂ + N₂ over the ZnOGLNS of 42.30 kcal/mol was obtained. The CO + N₂O to CO₂ + N₂ conversion over the ZnOGLNS is the energetically and thermodynamically preferred reaction.