School of Energy and Environment, Anhui University of Technology
State Key Laboratory of Energy Coal Combustion, Huazhong University of Science and Technology

本研究采用密度泛函理论，探究了不同含氮生物质炭以及CaO耦合掺氮生物质炭对NO吸附性能的影响。理论计算结果表明，掺氮生物质炭在N-down吸附方式下对NO吸附效果更好，且掺杂N-5生物质炭（CN-5）较其含氮基团生物质炭对NO的吸附能更高，其吸附能为−41.22 kJ/mol。CaO显著提升了生物炭对NO的吸附能力，且CaO耦合含N-5生物质炭(CaO/CN-5)的基底作为电子供体为NO提供更多电荷，其吸附能比CN-5高出216.862 kJ/mol，CaO和N-5基团耦合作用下显著提高生物炭的吸附性能。生物炭表面NO的吸附量会随着温度的升高而减少，增加含N-5生物质炭的数量对NO的吸附更有利，而CaO的耦合进一步提高了CN-5表面NO的吸附量，在273 K时，CaO/CN-5体系的吸附量可以达2.846 mmol/g。

In this study, density functional theory was used to explore the effects of different nitrogenous biochars and CaO-coupled nitrogen-doped biochar on the adsorption performance of NO. The theoretical calculation results showed that nitrogen-doped biomass char had a better adsorption effect on NO under N-down adsorption mode, and the adsorption energy of N-5 biomass char (CN-5) was higher than that of nitrogen-containing biochar, and its adsorption energy was −41.22 kJ/mol. CaO significantly improved the adsorption capacity of biochar to NO, and CaO coupled with the substrate containing N-5 biochar (CaO/CN-5) as an electron donor provides more charge for NO, and its adsorption energy was 216.862 kJ/mol higher than that of CN-5, and the adsorption performance of biochar was significantly improved under the coupling of CaO and N-5 groups. The adsorption capacity of NO on the surface of biochar decreased with the increase of temperature, and increasing the amount of biochar containing N-5 was more conducive to the adsorption of NO, while the coupling of CaO further increased the adsorption capacity of NO-5 surface NO, and the adsorption capacity of CaO/CN-5 system reached 2.846 mmol/g at 273 K.

国家自然科学基金青年基金（52206129），安徽省自然科学基金青年项目（2208085QE158），煤燃烧国家重点实验室开放基金（FSKLCCA2206）和2022年安徽工业大学“大学生创新创业训练计划”（S202210360403）资助

王莹, 顾明言, 陈萍, 汪辉春, 张萌, 汪一. CaO耦合掺氮生物质炭对NO吸附的机理研究[J]. 燃料化学学报（中英文）, 2023, 51(8): 1173-1181.

WANG Ying, GU Ming-yan, CHEN Ping, WANG Hui-chun, ZHANG Meng, WANG Yi. Study on the mechanism of NO adsorption by CaO coupled nitrogen-doped biochar[J]. Journal of Fuel Chemistry and Technology, 2023, 51(8): 1173-1181.