Journal
ACS APPLIED NANO MATERIALS
Volume 5, Issue 9, Pages 12637-12645Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsanm.2c02405
Keywords
sodium-sulfur batteries; shuttle effect; nanoporous graphene; polysulfides; electrolyte; conductivity
Funding
- Research and Graduate Studies of Khon Kaen University
- Research Network NANOTEC (RNN) program of the National Nanotechnology Center (NANO-TEC)
- Khon Kaen University, Thailand
- Australian National University through the National Computational Merit Allocation Scheme
- Australian Government
- NSTDA
- Ministry of Higher Education, Science, Research and Innovation (MHESI)
- Australian Government through the Australian Research Council (ARC) [FL170100101]
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In this study, the role of heteroatom-functionalized nanoporous graphene (NPG) in preventing the shuttle effect in room-temperature sodium-sulfur batteries (RT-NaSBs) was investigated using density functional theory. The findings demonstrate that functionalized NPG can effectively prevent the shuttle effect, enhance electrical conductivity, and promote the redox reactions between sodium and sulfur.
Room-temperature sodium-sulfur batteries (RT-NaSBs) are the evolving candidates for large-scale stationary storage because of their major benefits including double-electron redox process and the natural abundance of sodium and sulfur resources. However, their practical applications have been hampered by the poor cycling stability due to the shuttle effect. This work aims at understanding the role of heteroatom-functionalized nanoporous graphene (NPG) in preventing the shuttle effect. The density functional theory method was used to unravel important properties associated with polysulfide-NPG interactions, including binding energy, electronic density of states, charge transfer mechanism, and dissociative energy barriers of the polysulfides. The findings reveal that oxygen- and nitrogen-functionalized NPG can effectively present the shuttle effect by chemically binding to sodium polysulfides (Na2Sn) with a binding energy stronger than that between Na2Sn and the common electrolyte solvents. The chemical adsorption of Na2Sn on the functionalized NPG causes a semiconductor-to-metal transition, benefiting the electrical conductivity. Moreover, the functionalized NPG lowers the Na2S dissociation energy to substantially form NaS and Na, which serves as a catalyst for enhancing the redox reactions between Na and S.
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