MgCO3分子的解离产物合成MgAl2O4分子
Synthesis of MgAl2O4 from dissociated products of MgCO3
崔金玉 1任海林 1赵帅 1程佥千 2蒋倩云 1王丽 1王飞1
作者信息
- 1. 营口理工学院基础教研部,营口 115014
- 2. 大连工业大学,大连 116034
- 折叠
摘要
本研究碳酸镁MgCO3分子的解离过程及其解离产物与三氧化二铝Al2O3合成MgAl2O4的微观过程.利用 Gaussian 09 软件采用 CCSD(T)6-311++G(d,p)和 M06-2x/6-311++G(d,p)方法分别计算反应物碳酸镁MgCO3分子单点能和频率,并计算反应物受热分解的过程,寻找解离的过渡态.并通过高温烧结法,在实验室用MgCO3和Al2O3粉末为原料,1450℃合成铝酸镁MgAl2O4,通过X-ray diffraction即XRD测试表征实验产物与理论计算是一致的.
Abstract
In this study,the dissociation process of MgCO3 and the synthesis of MgAl2 O4 by using the dissocia-tion products and Al2O3 were studied.From the CCSD(T)6-311++G(d,p)and M06-2x/6-311++g(d,p)methods,the single-point energy and frequency of MgCO3 were calculated and the thermal decompo-sition process of the reactant was also calculated to find the transition states.In the meantime,the powders of MgAl2O4 were synthesized from MgCO3 and Al2O3 by high temperature sintering method at 1450℃ in the labora-tory.The experimental products were characterized by XRD and agreed with the theoretical calculation.
关键词
碳酸镁MgCO3/三氧化二铝Al2O3/铝酸镁MgAl2O4/解离/过渡态Key words
Magnesium carbonate MgCO3/Aluminium oxide Al2O3/Magnesium aluminate MgAl2O4/Dissocia-tion/Transition state引用本文复制引用
基金项目
辽宁省教育厅科研项目(LJKMZ20221858)
营口理工学院科研团队项目(TD202003)
出版年
2024
国家科技期刊平台
NSTL
万方数据