| Modified Two-Dimensional Monolayers with Vacancy Engineering for Enhanced Hydrogen Storage: A DFT Study |
| کد مقاله : 1175-ICOC |
| نویسندگان |
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Rezvan Rahimi *1، Mohammad Solimannejad2، Yafei Zhang3 1موسسه مهندسی مولکولی و دانشگاه اراک 2دانشگاه اراک 3School of Electronic Information and Electrical Engineering, Chengdu University, Chengdu 610106, China |
| چکیده مقاله |
| One method to mitigate the detrimental environmental impacts of fossil fuels involves substituting them with cleaner alternatives, such as hydrogen. In terms of mass, hydrogen is eco-friendly and has a substantial energy release upon combustion [1]. This study investigates the hydrogen storage potential of lithium-functionalized pristine and vacancy-engineered B3C2N3 monolayers (VB, VC, and VN) using periodic DFT calculations. Key parameters examined include the adsorption and binding energies of lithium atoms and H₂ molecules on these substrates, storage capacity, desorption temperatures, electronic properties, and molecular stability. Results indicate that the most thermodynamically stable configuration features eight lithium atoms, achieving an optimal adsorption energy of –0.199 eV per H₂ molecule in the final 20H₂@8Li-VC state. This configuration also demonstrates a gravimetric hydrogen storage capacity of 8.4 wt% and enables hydrogen desorption around 256 K. Ab initio molecular dynamics simulations of the final system further provide critical insights into its dynamic and thermal stability, offering valuable guidance for future applications of this monolayer in hydrogen storage technologies. |
| کلیدواژه ها |
| B3C2N3 monolayer; Li decoration; Energy storage; Modeling and simulations |
| وضعیت: پذیرفته شده |