چکیده مقاله
We investigated the performance of a BN nanocluster, and its structurally manipulated forms as anodematerials for Li ion batteries LIBs by means of density functional theory calculations The pristine clustershows a low performance with the electrochemical cell voltage Vcell of about 1 07 V Thus, we introducedtwo strategies to improve the performance of the cluster, including the hydrogenation of B atoms of theB24N24 or encapsulation an anion inside the cage The first strategy failed by demonstrating a negative Vcellbecause of the stronger interaction of atomic Li with the hydrogenated cluster compared to the cationic Li While, encapsulating a fluoride inside the B24N24 nanocage signi ficantly increases the Vcell from 1 07 to2 90 V which is larger in comparison to the Vcell which has been predicted for carbon nanotubes, C24fullerene, and functionalized BN nanosheets
کلیدواژهها
نویسندگان
Hamed Soleymanabadi
Department of Chemistry, Sayyed Jamaleddin Asadabadi University, Asadabad, Iran
Ahmad Amanpour
Department of Chemistry, Sayyed Jamaleddin Asadabadi University, Asadabad, Iran
Yasaman Ghasemi
Department of Chemistry, Sayyed Jamaleddin Asadabadi University, Asadabad, Iran
Maryam Ghafary
Department of Chemistry, Sayyed Jamaleddin Asadabadi University, Asadabad, Iran
شیوه ارجاع
Soleymanabadi, Hamed and Amanpour, Ahmad and Ghasemi, Yasaman and Ghafary, Maryam,1397,encapsulated and hydrogenated B24N24 nanocluster as an anode for Li-ion batteries:A DFT study,Second Conference on Energy Infrastructure, Electrical Engineering and Nanotechnology,Tehran
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مجموعه مقالات دومین کنفرانس زیرساخت های انرژی،مهندسی برق و نانو فناوری19 اردیبهشت 1397 · تهران