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摘要: 基于密度泛函理论研究了钠对焦炭非均相还原NO的微观作用机理。计算结果表明,Na原子可以在焦炭边缘游离,最倾向于吸附在焦炭边缘穴位,释放出174.2 kJ/mol的能量。波函数分析显示,Na原子以强静电吸引的方式与边缘碳原子结合,电子由Na转移到焦炭上。NO以O临近Na原子的方式吸附在焦炭边缘最稳定。Na促进第一个NO分子的吸附,但对第二个NO分子的吸附影响不大。内禀反应坐标计算与Mayer键级分析表明非均相还原通道中Na与O之间经历"结合-分离",通过"氧化-还原"的方式影响反应的进行。N2分子的化学解吸附步是非均相还原的速控步。采用正则变分过渡态理论进行动力学分析,发现Na对速控步的活化能影响不大,但会增加焦炭上活性位点的数量,加快反应的进行。Abstract: A thorough theoretical exploration of microscopic mechanism for effect of sodium (Na) on nitric oxide (NO) heterogeneous reduction by char was performed based on density functional theory with consideration of London dispersion interaction. Calculation results show that the Na atom could migrate at edge of char and prefers to be incorporated into a five-atom ring forming a pentagon with 174.2 kJ/mol released. A strong electrostatic attraction between the Na atom and carbon atoms at the edge is found by reduced density gradient analysis. Electrons transfer from the Na atom to char, resulting in electron rearrangement on char. It is the most stable mode for adsorption of the first NO molecule when O atom in NO molecule is adjacent to the Na atom. The doping of Na could promote adsorption of the first NO molecule, but has little effect on that of the second NO molecule. The intrinsic reaction coordinate calculations and Mayer bond order analyses suggest that the Na atom affects heterogeneous reduction through "oxidized-reduced" cycle via "combination-separation" with the O atom. Desorption of N2 molecule is the rate-determining step in the whole reaction channel. The canonical variational theory was used for kinetic analyses, considering the tunneling effect along the reaction coordinate with Wigner method. It is found that the reaction is accelerated by doping Na atom. Although the addition of Na would not significantly reduce activation energy of the rate-determining step, but would increase activation sites at the edge of char.
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Key words:
- char /
- nitric oxide /
- heterogeneous reduction /
- sodium /
- density functional theory
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表 1 拟合所得反应动力学参数
Table 1 Fitted kinetic parameters of Arrhenius expressions
Reaction A/s-1 Ea
/(kJ·mol-1)C()+2NO→N2+C(O) 2.37×1013 148.5 C(Na)+2NO→N2+C(Na)+C(O) 7.04×1014 139.5 -
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