Mapasha, R.E.; Kgalema, S.P.; Mapingire, H.; Igumbor, E. Lithium on CH Divacancy Self-Healed Graphane: A First-Principles Study. Nanoenergy Adv.2024, 4, 122-132.
Mapasha, R.E.; Kgalema, S.P.; Mapingire, H.; Igumbor, E. Lithium on CH Divacancy Self-Healed Graphane: A First-Principles Study. Nanoenergy Adv. 2024, 4, 122-132.
Mapasha, R.E.; Kgalema, S.P.; Mapingire, H.; Igumbor, E. Lithium on CH Divacancy Self-Healed Graphane: A First-Principles Study. Nanoenergy Adv.2024, 4, 122-132.
Mapasha, R.E.; Kgalema, S.P.; Mapingire, H.; Igumbor, E. Lithium on CH Divacancy Self-Healed Graphane: A First-Principles Study. Nanoenergy Adv. 2024, 4, 122-132.
Abstract
The possibility of using graphane monolayer crystals as the electrode material is becoming popular. Graphane is stable at room temperature and has large surface area, but its chemical inertness hinders its direct interactions with Li ions. In this study, we performed density functional theory calculations to study the energetic stability, structural and electronic properties of Li on graphane with various CH divacancy configurations (v12, v13 and v14 ). The results show that adsorption of Li atom reduces the formation
energy of the CH divacancy configurations. The Li-v12 is most stable with the highest binding energy of 3.25 eV/Li and relaxes to in-plane with other C atoms. Altering the Li charge state to have Li−1-v12 or Li+1 -v12 affects the energetic stability and electronic characters of Li-v12 . The Li−1-v12 (Li +1-v 12 ) enhances (reduces) the binding force between Li and v 12 configuration, and furthermore it improves (deteriorates) the conductivity of the structure. Further investigation of graphane with vacancies is encouraged due to these intriguing observations, as it holds promise for potential utilization as an electrode material.
Keywords
Graphane; divacancy; lithiation; density functional theory; charge doping; conductivity
Subject
Physical Sciences, Condensed Matter Physics
Copyright:
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