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Molecular Dynamics, Physical Properties, Diffusion Coefficients and Activation Energy of the lithium oxide (Li-O) and Sodium oxide (Na-O) Electrolyte (Cathode)

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Advances in Materials Physics and Chemistry 2024年第9期14卷 213-234页

作者： Alain Second Dzabana Honguelet Abel Dominique Eboungabeka Timothée Nsongo Faculty of Science and Technology Marien Ngouabi University Brazzaville Congo Research Group on Physical Chemical and Mineralogical Properties of Materials Brazzaville Congo Alpha Sciences and Beta Technologies Association Brazzaville Congo Geological and Mining Research Center Brazzaville Congo

This work is a simulation model with the LAMMPS calculation code of an electrode based on alkali metal oxides (lithium, sodium and potassium) using the Lennard Jones potential. For a multiplicity of 8*8*8, we studied a gap-free model using molecular dynamics. Physical quantities such as volume and pressure of the Na-O and Li-O systems exhibit similar behaviors around the thermodynamic ensembles NPT and NVE. However, for the Na2O system, at a minimum temperature value, we observe a range of total energy values;in contrast, for the Li2O system, a minimum energy corresponds to a range of temperatures. Finally, for physicochemical properties, we studied the diffusion coefficient and activation energy of lithium and potassium oxides around their melting temperatures. The order of magnitude of the diffusion coefficients is given by the relation Dli-O >DNa-O for the multiplicity 8*8*8, while for the activation energy, the order is well reversed EaNa-O > EaLi-O.

关键词： Molecular Dynamics Diffusion Coefficients Activation Energy lithium oxide Sodium oxide Lennard Jones Potential Data File Atomic and Charge Models Cathode LAMMPS

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Nonlinear Electrical Properties of SnO_2-Li_2O-Nb_2O_5 Varistor System

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Journal of Materials Science & Technology 2002年第3期18卷 283-285页

作者： Changpeng LI, Jinfeng WANG, Wenbin SU, Hongcun CHEN and Wenxin WANGDepartment of Physics, Shandong University, Jinan 250100, China[ Manuscript received September 11, 2001, in revised form October 20, 2001] Shandong Univ Dept Phys Jinan 250100 Peoples R China

The electrical properties of (Nb, Li)-doped SnO2 ceramics as a new varistor material were investigated. The sample 97.95%SnO2·0.50%Li2O·0.05%Nb2O5 (mol fraction) sintered at 1450= possess the highest density (ρ=6.77 g/cm3) and nonlinear electrical coefficient (α=11.6). The substitution of Sn4+ with Li+ increases the concentration of oxygen vacancies, together with the formation of solid solution, which will increase the sintering rate greatly and decrease the optimized sintering temperature. The substitution of Sn4+ with Li+ and the variation of temperature play very important effects on the densities, dielectric constant, nonlinear electrical properties and other characteristics of the samples. The properties of the grain boundary barrier and the microstructural characteristics were investigated to ensure the effect of the dopants and the temperature. A grain boundary defect barrier model was used to illustrate the grain boundary barriers formation in SnO2-Li2O-Nb2O5 varistors.

关键词： Varistors Tin oxide lithium oxide Electrical properties

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STUDIES ON THE CERAMIC MEMBRANE REACTOR FOR OXIDATIVE COUPLING OF METHANE

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Journal of Energy Chemistry 1996年第4期 306-319页

作者： HE Ren-Jin(Department of Chemistry Jinan University Guangzhou, Guangdong 510632)MA Yi-Hua(Department of Chemical Engineering Worcester Polytechnic InstituteWorcester, MA 01609-228O USA)

A membrane reactor tube prepared by an adhesive-welding method is reported. It was shown that compard with packed bed reactors,the C2 selectivity of the membrane reactor for oxidative coupling of methane inereased obviously by 50~200%. The alumina membrane was proved to be better than zirconia membrane. The crystallinity of the catalyst, lithium promoted samarium oxide, increased remarkably after reaction and it seems that the main active component for this catalyst is cubic samarium *** stability of the catalyst doped on the membrane was much stronger than that of the undoped, but its initial selectivity was lower. After a 30 h continuous test at 800℃, there was no significant change of selechvity.

关键词： membrane reactor ceramic alumina zirconia oxidative coupling of methane samarium oxide lithium oxide

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SOLID STATE CHEMISTRY OF La1-xLixMnO3 AND RELATED COMPOUND

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Journal of Energy Chemistry 1995年第2期 230-240页

作者： LIN Jun-Fan YAN Ya-XieDepartment of ChemistryInstitute of Chemistry and Chemical EngineeringNanjing UniversityNanjing, Jiangsu 210093

A series of perovskite type oxides LaAMnO（x=0.1 for A=Li,Na,K;x=0.1～0.5 for A=Li）have been prepared by *** results showed that the substitution of Laby LiinLaMnOgreatly increased the selectivity to ethane and ethylene for theoxidative coupling of ***-programmed desorption of oxygenproved the presence of oxygen vacancies in the oxide *** higher Mn/Mnratio in oxide made the formation of oxygen vacancies easier on the *** general formula of the oxides is LaLiMn＇V＇O,V=vacancy.

关键词： oxidative coupling of methane oxides perovskite type oxide lanthanum manganese lithium oxide

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