First principles investigation on the two-state reactivity of N-exposure during coal combustion

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• 作者：Hai Zhang ; Xiaoye Wang ; Lei Luo ; Jiaxun Liu ; ^{liujx@sjtu.edu.cn} ; Xiumin Jiang
• 关键词：DFT ; N-exposure ; Substituent effect ; Saturated nearby carbon ; Ground state ; Excited state
• 刊名：Fuel
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：190
• 期：Complete
• 页码：21-31
• 全文大小：2669 K
• 卷排序：190

文摘

The two-state reactivity of N-exposure are characterized by DFT modelling. The reaction energy and activation energy are evaluated. The substituent effect and the role played by nearby saturated carbon is focused. The excited state pathway with favorable thermodynamic results is highlighted.