期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 125, 期 44, 页码 24381-24395出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.1c07031
关键词
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资金
- Regional Joint Fund of the National Natural Science Foundation of China [U20A20302]
- Science Fund for Creative Research Groups of the Natural Science Foundation of Hebei Province, China [E2021202006]
- National Natural Science Foundation of China [22176048]
- Key Research and Development (R&D) of China's Hebei Province [20373701D]
This study analyzed the effect of sodium on the reaction path of char heterogeneous reduction of NO based on first-principles study, revealing that sodium atoms can lower the energy barriers of reduction reactions and change the reaction from nonspontaneous to spontaneous. The study also showed that the reactivity of the zigzag model is better than that of the armchair model and improved the mechanism of char heterogeneous reduction of NO.
Sodium in high-alkali coal facilitates the heterogeneous reduction of nitrogen oxides on char surfaces. However, the reaction mechanism is unclear. In this paper, the effect of sodium on the reaction path of the char heterogeneous reduction of NO was analyzed based on the first-principles study using an armchair char model and a zigzag char model separately. Four reaction paths were obtained, and the most likely reaction path was found by comparison. The highest energy barriers of the reduction reactions were reduced to some extent by doping with the sodium atom. The doped sodium atom had a significant effect on the heterogeneous reduction reactions on the surface of the armchair char and had little effect on the surface of the zigzag char. However, a comprehensive analysis showed that the reactivity of the zigzag model is better than that of the armchair model. From the thermodynamic analysis, the addition of the sodium atom could change the reaction from nonspontaneous to spontaneous. After the completion of the reaction, the oxygen atom would be immobilized on the char structure surface, which will have an effect on the subsequent reaction. This study revealed the effect of the sodium atom on the reaction mechanism of the char heterogeneous reduction of NO and helped perfect the mechanism of the char heterogeneous reduction of NO.
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