Na2O对灰熔融温度影响的第一性原理研究  

Research on the First Principles of the Influence of Na2O on Ash Melting Temperature

作　　者：刘鹏博[1] 陈国艳[1] 张乔生 LIU Peng-bo;CHEN Guo-yan;ZHANG Qiao-sheng(School of Mechanical and Power Engineering,Henan Polytechnic University,Jiaozuo Henan 454003,China)

机构地区：[1]河南理工大学机械与动力工程学院,河南焦作454003

出　　处：《中国环保产业》2020年第11期29-33,共5页China Environmental Protection Industry

基　　金：国家自然科学基金项目(No.51774115)。

摘　　要：采用基于密度泛函理论的第一性原理方法,研究Na2O对灰熔融温度的影响规律。计算Na2O、SiO2和Al2O3的电子结构,研究吸附前后Na2O(110)-Al2O3(110)和Na2O(110)-SiO2(110)吸附体系的Mulliken电荷布居数和键布居变化规律,对Na2O(110)与SiO2(110)和Na2O(110)与Al2O3(110)的吸附能进行计算。结果表明:Na2O(110)与Al2O3(110)和Na2O(110)与SiO2(110)吸附过程中有电子的转移和新化学键的产生,新形成的O12-O38和O3-O30键均为共价键。Na2O和SiO2的吸附能为-212.82eV,Na2O和Al2O3的吸附能为-351.121 1eV。吸附能为负,为放热反应,吸附能越大,吸附结构越稳定。Na2O与SiO2和Na2O与Al2O3之间可以形成稳定的吸附模型。The first principles method based on DFT(Density Functional Theory)was used to research the influence of Na2O on ash melting temperature.The electron structures of Na2O,SiO2 and Al2O3 were calculated.The Mulliken charge population and bond population of Na2O(110)-Al2O3(110)and Na2O(110)-SiO2(110)adsorption systems were studied before and after adsorption.The adsorption energies of Na2O(110),SiO2(110)and Na2O(110)with Al2O3(110)were calculated.The results showed that the adsorption of Na2O(110)with Al2O3(110)and Na2O(110)with SiO2(110)involved electron transfer and the generation of new chemical bonds,and the newly formed O12-O38 and O3-O30 bonds were covalent bonds.The adsorption energy of Na2O and SiO2 was-212.82eV,and that of Na2O and Al2O3 was-351.1211eV.The negative adsorption energy indicates an exothermic reaction.The larger the adsorption energy is,the more stable the adsorption structure is.Stable adsorption models can be formed between Na2O and SiO2 and between Na2O and Al2O3.

关 键 词：第一性原理 灰熔融温度 吸附能 

分 类 号：TQ536.4[化学工程—煤化学工程]