燃料化学学报2018，Vol.46Issue(5)：521-528,8.
含酮基团对煤焦异相还原NO的影响
Effect of ketone group on heterogeneous reduction of NO by char
摘要
Abstract
Based on the density functional theory of quantum chemistry and transition state theory, reaction mechanism of heterogeneous reaction of ketone char with NO and oxygen desorption of the products were examined. The results indicate that NO is more easily adsorbed on surface of the ketone char. The ketone group of armchair enhances the char heterogeneous reduction of NO;On account of oxygen concentration in the ketone of zigzag char may not be within the range where is beneficial to reduction of NO, the energy barrier value of heterogeneous reduction of ketone coal char and NO (495.45kJ/mol) is higher than that of the pure carbon-based char and NO (331.32 kJ/mol). Without the presence of CO, the P1 of intermediate products is more prone to oxygen desorption than the pure carbon-based char,and surface defects are produced. With the presence of CO,the ketone char provides surface free active sites for the oxygen desorption process,which reduces energy barrier of the process.关键词
含酮基团/NO/CO/表面缺陷/氧脱附Key words
ketone group/NO/CO/surface defect/oxygen desorption分类
化学化工引用本文复制引用
陈萍,顾明言,林郁郁,严大炜,黄庠永..含酮基团对煤焦异相还原NO的影响[J].燃料化学学报,2018,46(5):521-528,8.基金项目
国家自然科学基金(51376008,51776001)和国家重点基础研发计划(2017YFB0601805)资助 The project was supported by the National Natural Science Foundation of China(51376008,51776001)and National Key Basic R&D Project of China(2017YFB0601805). （51376008,51776001）
