DOI:10.19906/j.cnki.JFCT.2023020CaO耦合掺氮生物质炭对NO吸附的机理研究王莹1，顾明言1，陈萍1,*，汪辉春1，张萌1，汪一2（1.安徽工业大学能源与环境学院,安徽马鞍山243002；2.华中科技大学能煤燃烧国家重点实验室,湖北武汉430074）摘要：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−41.22kJ/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216.862kJ/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273K时，CaO/CN-5体系的吸附量可以达2.846mmol/g。关键词：生物质炭；含氮基团；CaO；NO；N-5中图分类号：TK6文献标识码：AStudyonthemechanismofNOadsorptionbyCaOcouplednitrogen-dopedbiocharWANGYing1，GUMing-yan1，CHENPing1,*，WANGHui-chun1，ZHANGMeng1，WANGYi2（1.SchoolofEnergyandEnvironment,AnhuiUniversityofTechnology,Ma'anshan243002,China；2.StateKeyLaboratoryofEnergyCoalCombustion,HuazhongUniversityofScienceandTechnology,Wuhan430074,China）Abstract:Inthisstudy,densityfunctionaltheorywasusedtoexploretheeffectsofdifferentnitrogenousbiocharsandCaO-couplednitrogen-dopedbiocharontheadsorptionperformanceofNO.Thetheoreticalcalculationresultsshowedthatnitrogen-dopedbiomasscharhadabetteradsorptioneffectonNOunderN-downadsorptionmode,andtheadsorptionenergyofN-5biomasschar(CN-5)washigherthanthatofnitrogen-containingbiochar,anditsadsorptionenergywas−41.22kJ/mol.CaOsignificantlyimprovedtheadsorptioncapacityofbiochartoNO,andCaOcoupledwiththesubstratecontainingN-5biochar(CaO/CN-5)asanelectrondonorprovidesmorechargeforNO,anditsadsorptionenergywas216.862kJ/molhigherthanthatofCN-5,andtheadsorptionperformanceofbiocharwassignificantlyimprovedunderthecouplingofCaOandN-5groups.TheadsorptioncapacityofNOonthesurfaceofbiocharde...
