基于实验和密度泛函理论的NaHCO_(3)吸附SeO_(2)机理研究  

Study on the mechanism of SeO_(2)adsorption by NaHCO_(3)based on experiment and density functional theory

作　　者：李岩松 邓双[2] 胡红云[3] 董璐 黄永达 邹潺 吴诗勇[1,4] LI Yan-song;DENG Shuang;HU Hong-yun;DONG Lu;HUANG Yong-da;ZOU Chan;WU Shi-yong(Department of Energy and Chemical Engineering,East China University of Science and Technology,Shanghai 200237,China;Chinese Research Academy of Environmental Science,Beijing 100012,China;State Key Laboratory of Coal Combustion,Huazhong University of Science and Technology,Wuhan 430074,China;State Key Laboratory of High-efficiency Coal Utilization and Green Chemical Engineering,Ningxia University,Yinchuan 750021,China)

机构地区：[1]华东理工大学能源化工系,上海200237 [2]中国环境科学研究院,北京100012 [3]华中科技大学煤燃烧国家重点实验室,湖北武汉430074 [4]宁夏大学煤炭高效利用与绿色化工国家重点实验室,宁夏银川750021

出　　处：《燃料化学学报（中英文）》2023年第2期236-243,共8页Journal of Fuel Chemistry and Technology

基　　金：湖北省重点研发计划(2021BCA157);内蒙古自治区重点研发计划(2020ZD0013);宁夏回族自治区重点研发计划(2021BEG02001)资助。

摘　　要：本研究通过吸附实验探究了140−220℃下NaHCO_(3)对SeO_(2)的吸附性能,通过一系列表征解析了吸附后样品中硒的总量、价态和形态,结合密度泛函理论计算,探讨了NaHCO_(3)对SeO_(2)的吸附机理。结果表明,NaHCO_(3)对SeO_(2)的吸附性能随温度的升高而增加,在吸附过程中同时发生NaHCO_(3)向Na_(2)CO_(3)的分解反应,分解后产生的Na_(2)CO_(3)吸附活性更强。SeO_(2)吸附过程属于SeO_(2)中Se原子与Na_(2)CO_(3)表面O原子成键的化学吸附,吸附产物以亚硒酸盐为主。In this paper,the adsorption performance of NaHCO_(3)on SeO_(2)at 140−220℃is investigated by adsorption experiments,and the total amount,valence and morphology of selenium in the adsorbed samples are resolved by series characterization,and the adsorption mechanism of NaHCO_(3)on SeO_(2)is discussed in depth by combining with density functional theory calculations.The results show that the adsorption performance of NaHCO_(3)on SeO_(2)increases with the increase of temperature,and the thermal decomposition reaction of NaHCO_(3)to Na_(2)CO_(3)occurs simultaneously during the adsorption process,and the Na_(2)CO_(3)produced after the thermal decomposition has stronger adsorption activity.The SeO_(2)adsorption process belongs to the chemical adsorption of Se atoms in SeO_(2)bonded to O atoms on the surface of Na_(2)CO_(3),and the adsorption products are mainly selenite.

关 键 词：NaHCO_(3) SeO_(2) 密度泛函理论 化学吸附 

分 类 号：R122.7[医药卫生—环境卫生学] TQ125.2[医药卫生—公共卫生与预防医学]