摘要
本研究碳酸镁MgCO_(3)分子的解离过程及其解离产物与三氧化二铝Al_(2) O_(3)合成MgAl_(2)O_(4)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MgCO_(3)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MgCO_(3)和Al_(2) O_(3)粉末为原料,1450℃合成铝酸镁MgAl_(2)O_(4),通过X-ray diffraction即XRD测试表征实验产物与理论计算是一致的.
In this study,the dissociation process of MgCO_(3) and the synthesis of MgAl_(2)O_(4) by using the dissociation products and Al_(2) O_(3) 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 MgCO_(3) were calculated and the thermal decomposition process of the reactant was also calculated to find the transition states.In the meantime,the powders of MgAl_(2)O_(4) were synthesized from MgCO_(3) and Al_(2) O_(3) by high temperature sintering method at 1450°C in the laboratory.The experimental products were characterized by XRD and agreed with the theoretical calculation.
作者
崔金玉
任海林
赵帅
程佥千
蒋倩云
王丽
王飞
CUI Jin-Yu;REN Hai-Lin;ZHAO Shuai;CHENG Qian-Qian;JIANG Qian-Yun;WANG Li;WANG Fei(Basic Courses Teaching and Research Department,Yingkou Institute of Technology,Yingkou 115014,China;Dalian Polytechnic University,Dalian 116034,China)
出处
《原子与分子物理学报》
北大核心
2024年第5期22-28,共7页
Journal of Atomic and Molecular Physics
基金
辽宁省教育厅科研项目(LJKMZ20221858)
营口理工学院科研团队项目(TD202003)。
