Feasibility study of Mg storage in a bilayer silicene anode via application of an external electric field.

Autor:	Ahsan S; Department of Materials and Metallurgical Engineering (MME), Bangladesh University of Engineering and Technology (BUET) East Campus Dhaka 1000 Bangladesh., Rauf A; Department of Materials and Metallurgical Engineering (MME), Bangladesh University of Engineering and Technology (BUET) East Campus Dhaka 1000 Bangladesh., Taufique MFN; Pacific Northwest National Laboratory Richland WA 99354 USA., Al Jame H; Department of Materials and Metallurgical Engineering (MME), Bangladesh University of Engineering and Technology (BUET) East Campus Dhaka 1000 Bangladesh., Sarker S; Department of Materials and Metallurgical Engineering (MME), Bangladesh University of Engineering and Technology (BUET) East Campus Dhaka 1000 Bangladesh., Nishat SS; Department of Materials Science and Engineering (MSE), Rensselaer Polytechnic Institute 110 8th Street Troy NY 12180 USA., Islam MT; Department of Materials Design and Innovation, University at Buffalo Buffalo NY 14260 USA., Islam AF; School of Mechanical and Materials Engineering, Washington State University Pullman Washington 99163 USA., Jani MR; Department of Materials and Metallurgical Engineering (MME), Bangladesh University of Engineering and Technology (BUET) East Campus Dhaka 1000 Bangladesh., Islam MS; Department of Materials and Metallurgical Engineering (MME), Bangladesh University of Engineering and Technology (BUET) East Campus Dhaka 1000 Bangladesh., Shorowordi KM; Department of Materials and Metallurgical Engineering (MME), Bangladesh University of Engineering and Technology (BUET) East Campus Dhaka 1000 Bangladesh., Ahmed S; Department of Mechanical Engineering Technology, SUNY - Buffalo State 1300 Elmwood Avenue Buffalo NY 14222 USA ahmedsm@buffalostate.edu +1-716-878-3033 +1-716-878-6006.
Jazyk:	angličtina
Zdroj:	RSC advances [RSC Adv] 2022 Jul 21; Vol. 12 (32), pp. 20583-20598. Date of Electronic Publication: 2022 Jul 21 (Print Publication: 2022).
DOI:	10.1039/d2ra02475f
Abstrakt:	With the goal of developing a Si-based anode for Mg-ion batteries (MIBs) that is both efficient and compatible with the current semiconductor industry, the current research utilized classical Molecular Dynamics (MD) simulation in investigating the intercalation of a Mg 2+ ion under an external electric field (E-field) in a 2D bilayer silicene anode (BSA). First principles density functional theory calculations were used to validate the implemented EDIP potentials. Our simulation shows that there exists an optimum E-field value in the range of 0.2-0.4 V Å -1 for Mg 2+ intercalation in BSA. To study the effect of the E-field on Mg 2+ ions, an exhaustive spread of investigations was carried out under different boundary conditions, including calculations of mean square displacement (MSD), interaction energy, radial distribution function (RDF), and trajectory of ions. Our results show that the Mg 2+ ions form a stable bond with Si in BSA. The effects of E-field direction and operating temperature were also investigated. In the X - Y plane in the 0°-45° range, 15° from the X -direction was found to be the optimum direction for intercalation. The results of this work also suggest that BSA does not undergo drastic structural changes during the charging cycles with the highest operating temperature being ∼300 K. Competing Interests: There are no conflicts to declare. (This journal is © The Royal Society of Chemistry.)
Databáze:	MEDLINE
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