| 黄晶晶,齐永锋.化学通报,2015,78(7):655-658. |
| 不同气氛下煤焦吸附NO的量子化学计算 |
| Quantum Chemistry Calculation of Nitric Oxide Adsorption on Char under Different Atmosphere |
| 投稿时间：2014-11-20 修订日期：2014-12-29 |
| DOI： |
| 中文关键词: 量子化学 密度泛函 煤焦 吸附 NO |
| 英文关键词:Quantum chemistry, Density functional, Char, Adsorption, NO |
| 基金项目:国家自然科学基金资助项目（51106133）；江苏省科技支撑计划（社会发展）项目（BE2014682）；江苏省高校自然科学研究面上项目（10KJB70010，12KJB510032） |
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| 中文摘要: |
| 本文应用密度泛函理论B3LYP方法，分别研究了空白气氛、O2气氛、CO气氛对煤焦吸附NO的影响。建立了由6个苯环组成的煤焦模型，计算得到了在不同气氛下、不同吸附位置的吸附能。在O2气氛下，吸附效果最好的方式依然为平行吸附，但吸附能绝对值较空白气氛减小，O2氛围抑制了煤焦对NO的吸附；在CO气氛下，吸附效果最好的方式为平行吸附且吸附能绝对值较空白气氛有所增加，CO氛围促进了煤焦对NO的吸附。 |
| 英文摘要: |
| The effect of NO adsorption on char was respectively investigated by the density functional theory B3LYP in blank atmosphere, O2 atmosphere and CO atmosphere, the model of char was established by six benzene rings, and the adsorption energies were calculated, considering the different atmosphere and adsorption sites. It was found that the NO adsorption with its bond axis parallel to the edge line of char was still the most stable adsorption style in O2 atmosphere, but the absolute value of adsorption energy was smaller than that in blank atmosphere, which indicated that the O2 atmosphere could inhibit NO adsorption on char. In CO atmosphere, the results showed that the parallel adsorption was still the most stable adsorption style and the absolute value of adsorption energy increased compared with that in blank atmosphere, which indicated that the CO atmosphere could promote NO adsorption on char. |
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