Unraveling fundamental characteristics of Na 2 Mg 3 Cl 8 as a solid-state electrolyte for Na-ion batteries.

Autor: Zulueta YA; Departamento de Física, Facultad de Ciencias Naturales y Exactas, Universidad de Oriente CP 90500 Santiago de Cuba Cuba., Fernández-Gamboa JR; Departamento de Física, Facultad de Ciencias Naturales y Exactas, Universidad de Oriente CP 90500 Santiago de Cuba Cuba., Phung TVB; Center for Environmental Intelligence, College of Engineering and Computer Science, VinUniversity Hanoi 10000 Vietnam., Pham-Ho MP; Faculty of Chemical Engineering, Ho Chi Minh City University of Technology (HCMUT) 268 Ly Thuong Kiet Street, District 10 Ho Chi Minh City 70000 Vietnam.; Vietnam National University Ho Chi Minh City Linh Trung, Thu Duc City Ho Chi Minh City 70000 Vietnam., Nguyen MT; Laboratory for Chemical Computation and Modeling, Institute for Computational Science and Artificial Intelligence, Van Lang University Ho Chi Minh City 70000 Vietnam minhtho.nguyen@vlu.edu.vn.; Faculty of Applied Technology, School of Technology, Van Lang University Ho Chi Minh City 70000 Vietnam.
Jazyk: angličtina
Zdroj: RSC advances [RSC Adv] 2024 Oct 23; Vol. 14 (45), pp. 33619-33628. Date of Electronic Publication: 2024 Oct 23 (Print Publication: 2024).
DOI: 10.1039/d4ra06490a
Abstrakt: In this theoretical study, we harnessed advanced atomistic computations to unravel several features of Na 2 Mg 3 Cl 8 , an unexplored but promising chloride compound for solid-state electrolytes in Na-batteries. First, Na 2 Mg 3 Cl 8 exhibits an insulating behavior, characterized by an energy gap of ∼5 eV, arising from the hybridization of [NaCl] trigonal prismatic and [MgCl 6 ] octahedral units. Second, the compound possesses mechanical stability and ductility, which render it suitable for practical fabrication. Improved electrolyte/electrode contact can reduce resistance and enhance battery performance. The electrochemical performance of Na 2 Mg 3 Cl 8 involves an open cell voltage of 1.2 V and a theoretical capacity of 133 mA h g -1 . Finally, its transport characteristics include low activation energy for diffusion and conduction as well as a remarkable room-temperature conductivity of 1.26 mS cm -1 , comparable to those of current superionic conductors.
Competing Interests: There are no conflicts to declare.
(This journal is © The Royal Society of Chemistry.)
Databáze: MEDLINE
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