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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Application of Density Functional Theory to the Study of the Reaction of NO with Char-Bound Nitrogen during Combustion
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Application of Density Functional Theory to the Study of the Reaction of NO with Char-Bound Nitrogen during Combustion

机译：密度泛函理论在燃烧过程中NO与碳氮结合反应研究中的应用

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The reaction of NO with char-bound nitrogen was studied using ofur model structures t represent the nitrogen left with the char when coal is devolatilized.The calculations were carried out to simulate combustionconditions resulting inthe absence and presence of preadsorbed oxygen on the char.Density Functional theory at the B3LYP/6-31G(d) leel was use dto optimize the geometries of reactants,NO adsorption complexes,and products.Schematic energy profiles for each reaction were obtained in order to elucidate mechanisms for N_2O 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,thepresence 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 N_2O can also be released as a minor nitrogen product.
机译：使用我们的模型结构研究了NO与炭结合的氮的反应，其中t代表煤脱挥发分时残留在炭中的氮，并进行了计算以模拟燃烧条件，从而导致炭上不存在预吸附氧。使用B3LYP / 6-31G（d）leel上的理论来优化反应物，NO吸附配合物和产物的几何形状。获得每个反应的示意图能量图，以阐明N_2O释放的机理。我们发现NO分子与含碳氮反应，主要将N_2和CO释放到气相中。对于所研究的模型碳结构，含碳氮上吸附氧的存在促进了NO分子还原为N_2作为氮的主要产物。反应，但是N_2O也可以作为次要的氮产物释放。

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