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بیست و نهمین کنفرانس شیمی آلی ایران
Structural and electrochemical properties study of the 1,4,5,8- Naphthalenetetracarboxylic diimide (NTCDI) molecule and its polymers for the use in lithium-ion batteries using density functional theory (DFT) calculations.
نویسندگان :
NABAA AL-TIMIMI ( University of Qom, Qom )
کلید واژه ها :
lithium-ion batteries،DFT calculations،organic electrods
چکیده مقاله :
Density functional theory calculation was used to study the structure and electrical properties of NTCDI and its polymers and their reaction with Lithium atoms for the use in the Lithium-Ione batteries. Using the quantum chemical parameters and the calculated thermodynamic data, we have concluded that the polymerization is an appropriate way of developing the properties of the basement organic molecules for the use in Li-Ione batteries. Hence the emf of 1.7 volt for NTCDI-Li increases to 2.3 volt for NTCDI-trimer-Li.
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