Nitrogen-Doped Buckybowls as Potential Scaffold Material for Lithium-Sulfur Battery: A DFT Study

DFT study on a fluorine-functionalized nitrogen- and boron-doped triangulene as an electrocatalyst for the oxygen reduction reaction

“…55 On replacing the carbon atom with N and B at the center of the triangulene, the C–N and C–B bond lengths are 1.40–1.41 Å and 1.49 Å, respectively. The above results show that the N-doped structure has a lower bond length 56,57 than the B-doped triangulene structure. The formation energy ( E form ) is obtained using the following equations: E form (N-tri) = ( E Complex + E C ) − ( E bare-tri + μ N ) E form (B-tri) = ( E Complex + E C ) − ( E bare-tri + μ B )where E Complex and E bare-tri represent the total energies of N and B-doped triangulene and the free N and B triangulene, respectively.…”

“…55 On replacing the carbon atom with N and B at the center of the triangulene, the C-N and C-B bond lengths are 1.40-1.41 Å and 1.49 Å, respectively. The above results show that the N-doped structure has a lower bond length 56,57 than the B-doped triangulene structure. The formation energy (E form ) is obtained using the following equations:…”

Reaction mechanism of methyl trifluoroacetate (CH3TFA) with lithium polysulfides (Li2S6) in gas and solvent phase

“…In addition, many technological challenges, including poor cyclability, low discharging e ciency, and high self-discharge rate, are reported due to the formation of these lithium polysul des [7][8][9]. Alternatively, the use of additives in the electrolyte and implementation of cathode scaffolds to an extent can overcome the problems related to the shuttle phenomenon [10][11][12][13].…”

“…Several carbonaceous and non-carbonaceous materials like transition metal dichalcogenides (TMDC), metal phthalocyanines and other non-metal based 2d materials are introduced as scaffolds to reduce the dissolution of lithium polysul des [10,11,[14][15][16][17][18][19][20]. However, the high weight density of the metallic materials affects the total energy density of the Li-S battery by reducing the sulfur content in the cathode [21].…”

Reaction Mechanism of Methyl Trifluoroacetate (CH 3 TFA) with Lithium Polysulfides (Li 2 S 6 ) in Gas and Solvent Phase

“…In addition, many technological challenges, including poor cyclability, low discharging e ciency, and high self-discharge rate, are reported due to the formation of these lithium polysul des [7][8][9]. Alternatively, the use of additives in the electrolyte and implementation of cathode scaffolds to an extent can overcome the problems related to the shuttle phenomenon [10][11][12][13].…”