Zigzag and armchair AlN nanotubes as anode materials for Mg-ion batteries: Computational study

A Density Functional Theory Study on Rechargeable Mg‐ion Batteries: C20 Fullerene as a Promising Anode Material

“…It is reasonable to assume that the battery is a conventional metal‐ion battery. Electrochemical reactions occurring at the anode and cathode of a MIB are described below [17,19,23,25] $$$\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr {\rm M}{\rm g}@{{\rm C}}_{20}\leftrightarrow {\rm \ }{{\rm M}{\rm g}}^{2+}@{{\rm C}}_{20}+{2e}^{-}\hfill\cr}}$$$ $$$\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr {{\rm M}{\rm g}}^{2+}+{2e}^{-}{\rm \ }\leftrightarrow {\rm M}{\rm g}{\rm \ }\hfill\cr}}$$$ $$$\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr {{\rm M}{\rm g}}^{2+}+{\rm M}{\rm g}@{{\rm C}}_{20}\leftrightarrow {\rm M}{\rm g}{\rm \ }+{\rm \ }{{\rm M}{\rm g}}^{2+}@{{\rm C}}_{20}+{\rm \ }\Delta {\rm G}\hfill\cr}}$$$ …”

“…The E int values of Mg 2+ on previously reported various materials were given in Table 2. The interaction energies for Mg 2+ interaction on these materials mentioned in Table 2 have been reported between −248 kcal/mol and 81.1 kcal/mol [4,16,18,19,21–24,43,50–53] …”

“…They found that Mg 2+ adsorption on nanotubes was the most stable, but the voltage of the nanocone as the electrode of MIBs was highest [16] . In the literature, phosphorene, graphene, GaS, C 24 N 24 , AlN nanotube and nanosheet, Si 2 BN, Mo 2 C, B 40 , carbon nanotube, Mg−Sn alloy and Mo 2 B monolayer have been evaluated as anode materials for MIB [5,16–26] . The C 20 fullerene molecule having a dodecahedral cage‐structure is the smallest member of the fullerene family [27] .…”

“…[16] In the literature, phosphorene, graphene, GaS, C 24 N 24 , AlN nanotube and nanosheet, Si 2 BN, Mo 2 C, B 40 , carbon nanotube, MgÀ Sn alloy and Mo 2 B monolayer have been evaluated as anode materials for MIB. [5,[16][17][18][19][20][21][22][23][24][25][26] The C 20 fullerene molecule having a dodecahedral cage-structure is the smallest member of the fullerene family. [27] C 20 fullerene structure is also the subject of several experimental and theoretical researches.…”

Defective BC2N as an Anode Material with Improved Performance for Lithium-Ion Batteries

“…The developments of efficient energy storage systems and conversion technology have been the major challenge that powers the world due to the ever-increasing energy demand for consumer electronics and the environmental pollution caused by the depletion of fossil fuel resources. − Among these sustainable electrochemical energy storage systems, lithium-ion batteries (LIBs), with their reversible capacity, no memory effect, and long cycle stability, have already played an indispensable role over the past decades with rapid development. − Conventional LIBs mostly use graphite and other traditional materials as the anode materials. However, these conventional anode materials have encountered bottlenecks in increasing energy density.…”