期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 104, 期 36, 页码 8409-8417出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp001045p
关键词
-
The reaction of NO with char-bound nitrogen was studied using four model structures to represent the nitrogen left with the char when coal is devolatilized, The calculations were carried out to simulate combustion conditions resulting in the absence and presence of preadsorbed oxygen on the char. Density Functional theory at the B3LYP/6-31G(d) level was used to optimize the geometries of reactants, NO adsorption complexes, and products. Schematic energy profiles for each reaction were obtained in order to elucidate mechanisms for N2O evolution. We found that the NO molecule reacts with char-containing nitrogen to release predominantly N-2 and CO to the gas phase. For the model char structures studied, the presence of adsorbed oxygen on the char-containing nitrogen enhances the reduction of the NO molecule to N-2 as a predominant product of the reaction, but N2O can also be released as a minor nitrogen product.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据