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钙元素对焦炭表面NO吸附行为的影响:密度泛函理论研究

刘磊 ,  金晶 ,  林郁郁 ,  侯封校

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引用本文: 刘磊, 金晶, 林郁郁, 侯封校. 钙元素对焦炭表面NO吸附行为的影响:密度泛函理论研究[J]. 燃料化学学报, 2015, 43(12): 1414-1419. shu
Citation:  LIU Lei, JIN Jing, LIN Yu-yu, HOU Feng-xiao. Effect of calcium on the absorption of NO on char surface:A density functional theory study[J]. Journal of Fuel Chemistry and Technology, 2015, 43(12): 1414-1419. shu

钙元素对焦炭表面NO吸附行为的影响:密度泛函理论研究

    通讯作者: 金晶,Tel:+86-21-55277768,E-mail:alicejin001@163.com
  • 基金项目:

    国家科技支撑计划(2015BAA04B03) (2015BAA04B03)

    上海市科委基础研究重点项目(14JC1404800)资助 (14JC1404800)

摘要: 采用密度泛函理论研究了Ca元素对焦炭表面NO吸附行为的影响。使用周期性石墨烯模型近似模拟实际焦炭表面的石墨化结构,并在石墨烯表面装饰Ca原子(按质量计Ca原子覆盖率为13.3%),考察了Ca元素对焦炭表面NO吸附的催化作用。计算结果表明,NO分子在纯净石墨烯表面的吸附属于物理吸附,结合能仅为-19.34 kJ/mol;石墨烯表面掺入Ca原子后,由于Ca原子4s轨道和3d轨道的电子转移到NO分子,结合能显著提高至-206.02 kJ/mol。

English

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  • 收稿日期:  2015-06-23
  • 网络出版日期:  2015-08-21
通讯作者: 陈斌, bchen63@163.com
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