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simple rigid band model. The metallic character of the states is maintained up through high Na concentrations. The DOS in the 1T’ phase retains a predominant metallic character except at a few particular fillings such as x = 1 due to a reorganization of the t2g states induced by the Jahn–Teller distortion. However, this band gap is not robust against disorder effects present in the real material, leaving the macroscopic system mostly metallic over the full range of Na concentrations. The Condens. Matter 2019, 4, 53 7 of 8 observed good electron transport in the anode is thus explained by the predominantly metallic character of the material. Figure 6. Site-projected density of states for various Na concentration for the 2H and Figure 6. Site-projected density of states for various Na concentration for the 2H and 1T/1T’ phases. 1T/1T’ phases. 4. Conclusions In summary, our study demonstrates that DFT is successful in probing details of the electronic structurIneosufmthmeNaray,MouorSstaundoyddeemaotnersitaraltfeosrtShIaBts.DIFnTpiasrstiuccucleasrs,fouulrinrepsruoltbsinpgrodveitdaeilasnofexthpelaenleactitoronnfiocr x2 thestorubcsteurrvedofetlhecetrNoanxiMccooSn2danuocdtievimtyaatenrdiahlifgohrScIaBpsa.cIintypoafrtihcuel1aTr,-MouorSreasunlotdsep.rMovoidreoavnere,xipnloanrdaetirotno 2 4. Conclusions for the observed electronic conductivity and high capacity of the 1T-MoS2 anode. Moreover, in order explain the high capacity of this anode, we have considered a model with multiple layers of Na placed to explain the high capacity of this anode, we have considered a model with multiple layers of Na between the 1T-MoS2 sheets. Our analysis shows that the 1T-MoS2 layer exhibits stable adhesion to placed between the 1T-MoS2 sheets. Our analysis shows that the 1T-MoS2 layer exhibits stable the surface of the Na ion multilayer to enable uniform flow of Na ions into and out of the Na ion adhesion to the surface of the Na ion multilayer to enable uniform flow of Na ions into and out of the multilayer, providing a pathway for optimizing rechargeable SIBs based on 1T-MoS2. Na ion multilayer, providing a pathway for optimizing rechargeable SIBs based on 1T-MoS2. Author Contributions: H.L., Y.J., D.C., and H.Z. designed and performed experiments, and analyzed data. C.L., Author Contributions: H.L., Y.J., D.C., and H.Z. designed and performed experiments, and analyzed data. C.L., B.B., and A.B. were responsible for the theoretical calculations and the interpretation of the results. All authors B.B., and A.B. were responsible for the theoretical calculations and the interpretation of the results. All authors contributed to the writing of the manuscript. contributed to the writing of the manuscript. Funding: H.Z. acknowledges the financial startup support and Tier 1 support from Northeastern University. ThFeutnhdeoinregt:icHa.lZw. aocrknwowaslesdugpepsothrtedfinbayncthiael UstaSrDtueppsaurtpmpoenrttaonfdETnieerrgy1 s(DupOpEo)r,tOfrffiomceNoofrSthcieanscter,nBaUsnicivEenrseirtyg.y Sciences grant number DE-FG02-07ER46352 (core research), and benefited from Northeastern University’s The theoretical work was supported by the US Department of Energy (DOE), Office of Science, Basic Energy Advanced Scientific Computation Center (ASCC), the NERSC supercomputing center through DOE grant number Sciences grant number DE-FG02-07ER46352 (core research), and benefited from Northeastern University's DE-AC02-05CH11231, and support (testing the efficacy of advanced functionals in complex materials) from the Advanced Scientific Computation Center (ASCC), the NERSC supercomputing center through DOE grant DOE EFRC: Center for Complex Materials from First Principles (CCM), under DOE grant number DE-SC0012575. number DE-AC02-05CH11231, and support (testing the efficacy of advanced functionals in complex materials) Acknowledgments: We thank the Kostas Research Institute at Northeastern University and the Center for from the DOE EFRC: Center for Complex Materials from First Principles (CCM), under DOE grant number Nanoscale System (CNS) at Harvard University for allowing us the use of their facilities. The theoretical work was also supported by Research Computing at Northeastern University by providing high-performance computing and storage through the Discovery Cluster. Conflicts of Interest: The authors declare no conflict of interest. References 1. Goodenough, J.B. How we made the Li-ion rechargeable battery. Nat. Electron. 2018, 1, 204. [CrossRef] 2. Winter, M.; Besenhard, J.O.; Spahr, M.E.; Novák, P. Insertion electrode materials for rechargeable lithium batteries. Adv. Mater. 1998, 10, 725–763. [CrossRef] 3. Fukuda, K.; Kikuya, K.; Isono, K.; Yoshio, M. Foliated natural graphite as the anode material for rechargeable lithium-ion cells. J. Power Sources 1997, 69, 165–168. [CrossRef] 4. Tan, X.; Cabrera, C.R.; Chen, Z. Metallic BSi3 silicene: A promising high capacity anode material for lithium-ion batteries. J. Phys. Chem. C 2014, 118, 25836–25843. [CrossRef] 5. Kulish, V.V.; Malyi, O.I.; Persson, C.; Wu, P. Phosphorene as an anode material for Na-ion batteries: A DE-SC0012575. first-principles study. Phys. Chem. Chem. Phys. 2015, 17, 13921–13928. [CrossRef] [PubMed]PDF Image | Understanding Phase Stability of Metallic 1T-MoS2 Anodes for Sodium-Ion Batteries
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