Skip to main content
NCBI home page
ACS Omega logoLink to ACS Omega
. 2022 Oct 20;7(43):38543–38549. doi: 10.1021/acsomega.2c03898

Exploring the Superior Anchoring Performance of the Two-Dimensional Nanosheets B2C4P2 and B3C2P3 for Lithium–Sulfur Batteries

Hiba Al-Jayyousi †, Mathan Kumar Eswaran ‡, Avijeet Ray §, Muhammad Sajjad ∥,*, J Andreas Larsson ⊥, Nirpendra Singh ∥,#,*
PMCID: PMC9631748  PMID: 36340124

Abstract

graphic file with name ao2c03898_0009.jpg

Potential anchoring materials in lithium–sulfur batteries help overcome the shuttle effect and achieve long-term cycling stability and high-rate efficiency. The present study investigates the two-dimensional nanosheets B2C4P2 and B3C2P3 by employing density functional theory calculations for their promise as anchoring materials. The nanosheets B2C4P2 and B3C2P3 bind polysulfides with adsorption energies in the range from −2.22 to −0.75 and −2.43 to −0.74 eV, respectively. A significant charge transfer occurs from the polysulfides, varying from −0.74 to −0.02e and −0.55 to −0.02e for B2C4P2 and B3C2P3, respectively. Upon anchoring the polysulfides, the band gap of B3C2P3 reduces, leading to enhanced electrical conductivity of the sulfur cathode. Finally, the calculated barrier energies of B2C4P2 and B3C2P3 for Li2S indicate fast diffusion of Li when recharged. These enthralling characteristics propose that the nanosheets B2C4P2 and B3C2P3 could reduce the shuttle effect in Li–S batteries and significantly improve their cycle performance, suggesting their promise as anchoring materials.

Introduction

Due to high efficiency, high capacity, and environment-friendly characteristics, lithium–sulfur (Li–S) batteries continue to develop as the most promising rechargeable energy source for the near future.1,2 Compared to commercial lithium-ion batteries, Li–S batteries show a higher theoretical capacity of 1675 mAh g–1 and specific energy of 2600 Wh kg–1.3−6 In addition to the higher energy content, a lower cost is associated with Li–S batteries since sulfur cathodes are cheap and have many merits including abundant resources.7,8 However, several challenges that limit the commercial implementation of Li–S batteries need to be addressed. These limitations include low active material utilization, high volume changes in the charge/discharge process, and formation of lithium dendrites, which may lead to short circuits during cycling, termed as the shuttle effect.2,9,10 This notorious and intractable effect is due to the migration of sulfur intermediates between the positive and negative electrodes in the charging and discharging process.11,12 In this process, lithium polysulfides (LiPSs) Li2Sx, 2 < x ≤ 8, are formed because sulfur atoms react with the transferred lithium ions that risk transportation back to the Li electrode upon recharging, which leads to depletion of S in the S electrode and low Coulombic efficiency along with fast capacity fading.13,14 Over the past few years, considerable efforts to suppress the shuttle issue have been reported, including electrolyte tuning,15,16 cathode functionalization,17−19 and introducing anchoring materials that block the diffusion pathway of the polysulfides.20−24 As a result, promising anchoring materials, which can activate strong interactions with the Li2Sn species, have been noticed as an adequate way to overcome these problems and achieve long-term cycling stability and high-rate performance. The anchoring materials are classified as weak (chlorides), moderate (sulfides), and strong (oxides) anchoring materials. Therefore, the entrapment effect is related to the chemical architecture of the anchoring materials. Ideal anchoring materials should have the following criteria: (a) display moderate binding energies for the Li2Sn species, (b) have sufficiently active regions, and (c) be lightweight; these would lead to sufficiently confined polysulfides and prevent their dissolution into the electrolyte. In addition, it would be advantageous for the anchoring material to improve the electrical conductivity of the S electrode since it is relatively low.

Due to their unique and remarkable properties that meet the above-mentioned criteria, two-dimensional (2D) materials have been recognized to play an increasingly important role in developing efficient anchoring materials.25−27 Several 2D materials have been proposed as anchoring materials to suppress the shuttling effect, such as graphene, Ti2C MXene terminated with OH, F, and S,28 porous vanadium nitride nanoribbon with graphene,29,30 and borophosphorene.31 In this regard, two new members of hybrid 2D graphene-like nanosheets, B2C4P2 and B3C2P3, predicted recently based on density functional theory (DFT) calculations, are greatly interesting.32 These nanosheets have structural and thermodynamic stability and could be fabricated through carbon doping of boron phosphide. B2C4P2 is metallic, while B3C2P2 is a moderate band gap semiconductor (0.35 eV), suggesting good conductivity and high carrier mobility. It also has a planar lattice, a critical feature in constructing batteries with a fast charge/discharge rate, proposing its potential as an anchoring material. Therefore, comprehensive first-principles calculations are employed to reveal the promise of the nanosheets B2C4P2 and B3C2P3 as anchoring materials for Li–S batteries.

Computational Methods

All the density functional theory (DFT) calculations are performed using the Vienna Ab initio Simulation Package.33,34 The plane-wave cutoff energy is set to 500 eV combined with an exchange–correlation functional of the generalized gradient approximation (Perdew–Burke–Ernzerhof flavor). The change in total energy and maximum atomic force converged to 10–6 and 0.01 eV Å–1, respectively. A 3 × 3 × 1 supercell and 5 × 5 × 1 Monkhorst–Pack grid of k-points were used for geometry relaxation. 6 × 6 × 1 and 9 × 9 × 1 k-meshes were employed for self-consistent and density of states (DOS) calculations, respectively. The DFT-D3 approach35 accurately accounts for the van der Waals forces. A vacuum of 18 Å eliminates spurious interlayer interactions due to periodicity in the out-of-plane direction. Bader charge analysis is used to quantify the charge transfer during the LiPS interaction with the sheets. The binding energy (Eb) and charge density difference (ρb) are determined using

graphic file with name ao2c03898_m001.jpg 1
graphic file with name ao2c03898_m002.jpg 2

where Etotal, Esheet, and ELiPSs/S8 correspond to the total energies of B2C4P2/B3C2P3 sheets with adsorbed LiPS/S8, pristine B2C4P2/B3C2P3 sheets, and isolated LiPS/S8 species, respectively. Similarly, ρtotal, ρsheet, and ρLiPSs/S8 represent the charge densities of B2C4P2/B3C2P3 sheets with adsorbed LiPS/S8, pristine B2C4P2/B3C2P3 sheets, and isolated LiPS/S8 species, respectively.

Results and Discussion

The optimized lattice parameters of the honeycomb nanosheets B2C4P2 and B3C2P3 are a = 5.63 Å and b = 4.94 Å for B2C4P2 and a = 6.06 Å and b = 5.20 Å for B3C2P3, in agreement with those reported in previous work.32 Both dynamic stability and thermal stability of B2C4P2 and B3C2P3 were confirmed before in the literature.32 The optimized 3 × 3 × 1 supercells of B2C4P2 and B3C2P3 are presented in Figure 1a,b. The partial density of states (DOS) of B2C4P2 (Figure 1c) demonstrates a strong hybridization between the states of phosphorus, boron, and carbon atoms, giving an aggregate contribution in the vicinity of the Fermi level. On the other hand, the partial DOS of B3C2P3 (Figure 1d) shows that phosphorus mainly contributes to the valence band maximum constitution, while the conduction band minimum is formed as a consequence of the hybridization of states from boron, carbon, and phosphorus atoms.

Figure 1.

Figure 1

Open in a new tab

(a, b) Optimized 3 × 3 × 1 supercell of nanosheets B2C4P2 and B3C2P3. (c, d) Calculated DOS at the PBE level. The brown, green, and purple spheres represent carbon, boron, and phosphorous atoms, respectively. The red hollow circle defines the possible sites tested for the adsorption of Li2Sx.

Polysulfides considerably impair the capacity and cycling stability of Li–S batteries. Through geometry optimization, we obtained the most stable structures of the Li2Sx (x = 1, 2, 4, 6, 8) and S8 clusters formed at the S electrode. As the number of sulfur atoms increases, high-order LiPSs can be ionized and risk transportation back to the Li electrode in the recharging process, resulting in the shuttle effect.2 As evident from Figure 1a,b, the nanosheets possess multiple possible adsorption sites, as shown in Figure 1a,b. All rotational and translational configurations of LiPSs and S8 are considered on these sites, whereas the most stable configurations and the corresponding binding energies are presented in Figures 2 and 3 and Table 1, respectively. We have found that the nanosheet B2C4P2 and B3C2P3 strongly bind Li2S and Li2S2, whereas for higher ordered LiPSs and S8, the binding energies are lower but above 0.74 eV. The noticeable trend in the binding energy values is directly reflected in the distance between the polysulfides and the nanosheets. Li2S binds at 2.13 Å from B2C4P2 and 1.89 Å from B3C2P3, indicating chemical bonding. Such distances are shorter than those obtained for the other LiPSs and S8 that are physiosorbed; therefore, the binding energies are higher for Li2S. The calculated binding energies (see Table 1) are larger than those of graphene20 and comparable to those of blue phosphorene.36 Compared to graphene, the noticeable increase in binding energies for B2C4P2 and B3C2P3 can be understood by examining the bonding within the nanosheets. In the case of graphene, all the polysulfide physisorbed through dispersion van der Waals interactions, while in B2C4P2 and B3C2P3, the electronegativity difference between C, P, and B causes electrons in the C–P, C–B, and B–P bonds to be unequally shared, and binding through bond dipoles is also possible, which makes the van der Waals interactions stronger. Together, these findings suggest the better performance of the studied nanosheets to counter the shuttle effect.

Figure 2.

Figure 2

Open in a new tab

Optimized structures of (a) Li2S, (b) Li2S2, (c) Li2S4, (d) Li2S6, (e) Li2S8, and (f) S8 adsorbed on the nanosheet B2C4P2. The yellow, light green, brown, green, and purple solid spheres represent the sulfur, lithium, carbon, boron, and phosphorus atoms, respectively.

Figure 3.

Figure 3

Open in a new tab

Optimized structures of (a) Li2S, (b) Li2S2, (c) Li2S4, (d) Li2S6, (e) Li2S8, and (f) S8 adsorbed on the nanosheet B3C2P3. The yellow, light green, brown, green, and purple solid spheres represent the sulfur, lithium, carbon, boron, and phosphorus atoms, respectively.

Table 1. Binding Energies (eV) of LiPSs and S8 over B2C4P2, B3C2P3, Graphene, and Blue Phosphorenea.

  B2C4P2 B3C2P3 graphene20 blue phosphorene36
Li2S –2.22 (2.13) –2.43 (1.89) –0.50 –2.50
Li2S2 –1.31 (2.53) –1.71 (2.31) –0.50 –1.50
Li2S4 –0.76 (3.04) –0.83 (2.90) –0.60 –1.10
Li2S6 –0.93 (2.78) –0.93 (2.81) –0.70 –0.90
Li2S8 –1.03 (2.60) –1.09 (2.64) –0.90 –1.00
S8 –0.75 (3.2) –0.74 (3.2) –0.70 –0.50
Open in a new tab
a

The separation distances (Å) of LiPSs and S8 over B2C4P2 and B3C2P3 are given in parenthesis.

Moreover, also, the S8 cluster binds with the surface with binding energies of 0.75 and 0.74 eV for B2C4P2 and B3C2P3, respectively. The interaction is weak due to the absence of Li atoms (in all LiPSs, the Li atoms interact with the surfaces). The S8 cluster orients parallel to the surface with a distance of 3.20 Å, which is also captured in the previous studies for similar 2D materials.28 An increase in binding energy with decreasing S content makes the discharge process over the surface possible. Also, we calculated the Li–S bond length of all LiPSs after adsorption on the nanosheets. In the case of B2C4P2, the average Li–S bond lengths increase compared to those of the free clusters, 0.24, 0.09, 0.13, 0.14, and 0.05 Å for Li2S, Li2S2, Li2S4, Li2S6, and Li2S8, respectively. Similarly, for the nanosheet B3C2P3, the changes in the Li–S bond lengths are 0.20, 0.21, 0.01, 0.14, and 0.04 Å, respectively. In the case of a higher S content, the change in bond lengths is smaller than that for the Li2S and Li2S2 clusters. An increased Li–S bond length reflects the weakening of the bond, governed by the strength of the cluster–surface interaction, and could help facilitate the discharge process.

We performed a Bader charge analysis to better understand the nanosheets’ binding mechanisms. The results show that the LiPSs donate charge to the nanosheets B2C4P2 and B3C2P3 (see Table 2). The charge is mainly accumulated (depleted) on S (Li) before adsorption and substantially transferred to the sheet after adsorption. The Bader charge values indicate that Li2S, Li2S2, and Li2S4 donate considerable charge to the surface, agreeing with their high binding strength and chemical bonding nature. The charge donation from the higher LiPSs is negligible. The charge distribution between the LiPSs and B2C4P2/B3C2P3 is calculated by the charge density differences, as shown in Figures 4 and 5. Electrons are mainly accumulated between Li and S atoms nearest to the nanosheets. Among the LiPSs, Li2S has the most apparent charge redistribution, consistent with its higher binding energies on both nanosheets. The two lithium atoms facing the surface cause the high charge transfer values and has the shortest interaction distances (2.13 and 1.89 Å for B2C4P2 and B3C2P3, respectively). A very similar charge transfer effect is found for Li2S2. On the contrary, Li2S4 (and the higher LiPSs) shows much lower charge transfer with longer interaction distances at 3.04 Å and 2.90 Å in the case of B2C4P2 and B3C2P3, respectively.

Table 2. Charge Transferred (in e) from LiPSs and S8 Clusters to the Nanosheets after Adsorption.

  Li2S Li2S2 Li2S4 Li2S6 Li2S8 S8
B2C4P2 –0.74 –0.60 –0.05 –0.04 –0.01 0.03
B3C2P3 –0.55 –0.45 –0.12 –0.02 –0.02 0.04
Open in a new tab

Figure 4.

Figure 4

Open in a new tab

Charge density difference after (a) Li2S, (b) Li2S2, (c) Li2S4, (d) Li2S6, (e) Li2S8, and (f) S8 adsorption on the nanosheet B2C4P2. The cyan and yellow regions indicate charge depletion and accumulation, respectively (isosurface value 4 × 10–3 e Å–3).

Figure 5.

Figure 5

Open in a new tab

Charge density difference after (a) Li2S, (b) Li2S2, (c) Li2S4, (d) Li2S6, (e) Li2S8, and (f) S8 adsorption on the nanosheet B3C2P3. The cyan and yellow regions indicate charge depletion and accumulation, respectively (isosurface value 4 × 10–3 e Å–3).

Since the conductive behavior of the anchoring material is an additional beneficial parameter for the performance of the S electrode in Li–S batteries, the density of states after adsorption of Li2S, Li2S2, and Li2S4 on the nanosheets is presented in Figure 6. After adsorption, the B2C4P2 nanosheet preserves its metallic properties, whereas the electronic band gap of B3C2P3 reduces to 0.15 with Li2S adsorption, 0.20 eV in the case of Li2S2, and 0 eV in the case of Li2S4 due to the donation of electrons to the nanosheet. The band gap directly influences the electrical conductivity (σ) according to the expression σ = exp(−ΔE/kBT),37 where ΔE is the band gap. Therefore, the small band gap would significantly improve the conductivity of the sulfur anode to enhance the performance of Li–S batteries. The partial density of states for Li2S-, Li2S2-, and Li2S4-adsorbed systems is shown in Figure 6. The contribution of the S and Li atoms in the partial density of states around the Fermi level is due to the charge transfer between the clusters and the nanosheets (Figure 6).

Figure 6.

Figure 6

Open in a new tab

Calculated DOS of (a and d) Li2S, (b and e) Li2S2, and (c and f) Li2S4 adsorbed on B2C4P2 (1st row) and B3C2P3 (2nd row), respectively.

During the recharging phase of Li–S batteries, the low-order sulfur cluster Li2S begins to disintegrate and oxidize to high-order sulfur clusters, eventually forming S8 clusters. Moreover, the catalysis of the disintegration of Li2S clusters on the substrate surface is essential for achieving high capacity and Columbic efficiency.38 We have calculated the Li2S → LiS + Li+ + e– barrier energy through the climbing image nudged elastic band method. The barrier energy can explain the energy required to break the bond (Li–S) on the surface. The initial and final states for B2C4P2 and B3C2P3 are shown in the inset of Figure 7a,b. The energy required for the reaction is 0.93 and 1.20 eV over B2C4P2 and B3C2P3, respectively. This barrier energy value of B2C4P2 and B3C2P3 is similar to that of other 2D materials.32,34

Figure 7.

Figure 7

Open in a new tab

Energy barrier for decomposition of Li2S on (a) B2C4P2 and (b) B3C2P3. The insets show the structure of the initial state (IS) and final state (FS). The black lines connecting the IS and FS are only to guide the eye.

Conclusions

In summary, the promise of 2D nanosheets B2C4P2 and P3C2P3 as anchoring materials has been systematically explored using DFT calculations. Both nanosheets show significant adsorption energies of LiPSs due to the charge transfer from LiPSs to the nanosheets, favorable to counter the shuttle effect in Li–S batteries. B2C4P2 possesses a metallic character, whereas B3C2P3, upon LiPS adsorption, undergoes band gap reduction, which enhances the electrical conductivity of the sulfur electrode as necessary in Li–S batteries. Moreover, the calculated barrier energy of Li+ detachment is found to be 0.92 and 1.20 eV for B2C4P2 and B3C2P3, respectively, indicating fast diffusion as compared to blue phosphorene and metal sulfides. These findings would encourage developing and synthesizing the nanosheets B2C4P2 and B3C2P3 as high-performance anchoring materials.

Acknowledgments

The authors (H.A.J., M.S., and N.S.) acknowledge the Abu Dhabi Department of Education and Knowledge (ADEK) for the financial support under the AARE19-126 grant and support from the Khalifa University of Science and Technology. H.A.J., M.S., and N.S. wish to acknowledge the contribution of Khalifa University’s high-performance computing and research computing facilities to the results of this research. J.A.L. thanks Knut och Alice Wallenberg, Kempestiftelserna, LTU, for financial support. The computations were enabled by resources provided by the Swedish National Infrastructure for Computing (SNIC) at HPC2N and NSC, partially funded by the Swedish Research Council through grant agreement no. 2018-05973.

Author Contributions

∇ Equal contribution.

The authors declare no competing financial interest.

References

  1. Service R. F. Lithium-Sulfur Batteries Poised for Leap. Science 2018, 359, 1080–1081. 10.1126/science.359.6380.1080. [DOI] [PubMed] [Google Scholar]
  2. Wild M.; O’Neill L.; Zhang T.; Purkayastha R.; Minton G.; Marinescu M.; Offer G. J. Lithium Sulfur Batteries, a Mechanistic Review. Energy Environ. Sci. 2015, 8, 3477–3494. 10.1039/c5ee01388g. [DOI] [Google Scholar]
  3. Manthiram A.; Fu Y.; Chung S.; Zu C.; Su Y. Rechargeable Lithium–Sulfur Batteries. Chem. Rev. 2014, 114, 11751–11787. 10.1021/cr500062v. [DOI] [PubMed] [Google Scholar]
  4. Bruce P. G.; Freunberger S. A.; Hardwick L. J.; Tarascon J.-M. Li–O2 and Li–S Batteries with High Energy Storage. Nat. Mater. 2011, 11, 19–29. 10.1038/nmat3191. [DOI] [PubMed] [Google Scholar]
  5. Pang Q.; Liang X.; Kwok C. Y.; Nazar L. F. Advances in Lithium-Sulfur Batteries Based on Multifunctional Cathodes and Electrolytes. Nat. Energy 2016, 1, 652 10.1038/nenergy.2016.132. [DOI] [Google Scholar]
  6. Khossossi N.; Luo W.; Haman Z.; Singh D.; Essaoudi I.; Ainane A.; Ahuja R. Revealing the Superlative Electrochemical Properties of O-B2N2 Monolayer in Lithium/Sodium-Ion Batteries. Nano Energy 2022, 96, 107066 10.1016/j.nanoen.2022.107066. [DOI] [Google Scholar]
  7. Yang Y.; Zheng G.; Cui Y. Nanostructured Sulfur Cathodes. Chem. Soc. Rev. 2013, 42, 3018–3032. 10.1039/c2cs35256g. [DOI] [PubMed] [Google Scholar]
  8. Gao X. P.; Yang H. X. Multi-Electron Reaction Materials for High Energy Density Batteries. Energy Environ. Sci. 2010, 3, 174–189. 10.1039/b916098a. [DOI] [Google Scholar]
  9. Seh Z. W.; Sun Y.; Zhang Q.; Cui Y. Designing High-Energy Lithium-Sulfur Batteries. Chem. Soc. Rev. 2016, 45, 5605 10.1039/c5cs00410a. [DOI] [PubMed] [Google Scholar]
  10. Diao Y.; Xie K.; Xiong S.; Hong X. Shuttle Phenomenon-The Irreversible Oxidation Mechanism of Sulfur Active Material in Li–S Battery. J. Power Sources 2013, 235 10.1016/j.jpowsour.2013.01.132. [DOI] [Google Scholar]
  11. Xiong S.; Xie K.; Diao Y.; Hong X. Characterization of the Solid Electrolyte Interphase on Lithium Anode for Preventing the Shuttle Mechanism in Lithium-Sulfur Batteries. J. Power Sources 2014, 246, 246 10.1016/j.jpowsour.2013.08.041. [DOI] [Google Scholar]
  12. Xu G.; Ding B.; Pan J.; Nie P.; Shen L.; Zhang X. High Performance Lithium-Sulfur Batteries: Advances and Challenges. J. Mater. Chem. A 2014, 2, 12662 10.1039/c4ta02097a. [DOI] [Google Scholar]
  13. Peng H. J.; Zhang Q. Designing Host Materials for Sulfur Cathodes: From Physical Confinement to Surface Chemistry. Angew. Chem., Int. Ed. 2015, 54, 11018–11020. 10.1002/anie.201505444. [DOI] [PubMed] [Google Scholar]
  14. Rana M.; Kim J.; Peng L.; Qiu H.; Kaiser R.; Ran L.; Hossain M. S. A.; Luo B.; Gentle I.; Wang L.; Knibbe R.; Yamauchi Y. ZIF-8 Derived Hollow Carbon to Trap Polysulfides for High Performance Lithium-Sulfur Batteries. Nanoscale 2021, 13, 11086 10.1039/d1nr01674a. [DOI] [PubMed] [Google Scholar]
  15. Chen W.; Lei T.; Wu C.; Deng M.; Gong C.; Hu K.; Ma Y.; Dai L.; Lv W.; He W.; Liu X.; Xiong J.; Yan C. Designing Safe Electrolyte Systems for a High-Stability Lithium–Sulfur Battery. Adv. Energy Mater. 2018, 1702348 10.1002/aenm.201702348. [DOI] [Google Scholar]
  16. Pang Q.; Shyamsunder A.; Narayanan B.; Kwok C. Y.; Curtiss L. A.; Nazar L. F. Tuning the Electrolyte Network Structure to Invoke Quasi-Solid State Sulfur Conversion and Suppress Lithium Dendrite Formation in Li–S Batteries. Nat. Energy 2018, 3, 783 10.1038/s41560-018-0214-0. [DOI] [Google Scholar]
  17. Xu J.; Lawson T.; Fan H.; Su D.; Wang G. Updated Metal Compounds (MOFs, −S, −OH, −N, −C) Used as Cathode Materials for Lithium–Sulfur Batteries. Adv. Energy Mater. 2018, 8, 1702607 10.1002/aenm.201702607. [DOI] [Google Scholar]
  18. Ji X.; Lee K. T.; Nazar L. F. A Highly Ordered Nanostructured Carbon-Sulphur Cathode for Lithium-Sulphur Batteries. Nat. Mater. 2009, 8, 500–506. 10.1038/nmat2460. [DOI] [PubMed] [Google Scholar]
  19. Ren J.; Zhou Y.; Xia L.; Zheng Q.; Liao J.; Long E.; Xie F.; Xu C.; Lin D. Rational Design of a Multidimensional N-Doped Porous Carbon/MoS2/CNT Nano-Architecture Hybrid for High Performance Lithium-Sulfur Batteries. J. Mater. Chem. A 2018, 6, 13835 10.1039/c8ta04675a. [DOI] [Google Scholar]
  20. Yin L. C.; Liang J.; Zhou G. M.; Li F.; Saito R.; Cheng H. M. Understanding the Interactions between Lithium Polysulfides and N-Doped Graphene Using Density Functional Theory Calculations. Nano Energy 2016, 25, 25 10.1016/j.nanoen.2016.04.053. [DOI] [Google Scholar]
  21. Fang M.; Liu X.; Ren J.; Yang S.; Su G.; Fang Q.; Lai J.; Li S.; Liu W. Revisiting the Anchoring Behavior in Lithium-Sulfur Batteries: Many-Body Effect on the Suppression of Shuttle Effect. npj Comput. Mater. 2020, 6, 8 10.1038/s41524-020-0273-1. [DOI] [Google Scholar]
  22. Zhou L.; Danilov D. L.; Eichel R. A.; Notten P. H. L. Host Materials Anchoring Polysulfides in Li–S Batteries Reviewed. Adv. Energy Mater. 2021, 11, 2001304 10.1002/aenm.202001304. [DOI] [Google Scholar]
  23. Rana M.; Kim J.; Peng L.; Lim H.; Kaiser R.; Ran L.; Luo B.; Han Z.; Hossain M. S. A.; Lu X.; Gentle I.; Yamauchi Y.; Knibbe R. Impact of Micropores and Dopants to Mitigate Lithium Polysulfides Shuttle over High Surface Area of ZIF-8 Derived Nanoporous Carbons. ACS Appl. Energy Mater. 2020, 3, 5523 10.1021/acsaem.0c00509. [DOI] [Google Scholar]
  24. Singh D.; Gupta S. K.; Hussain T.; Sonvane Y.; Gajjar P. N.; Ahuja R. Antimonene Allotropes α- And β-Phases as Promising Anchoring Materials for Lithium-Sulfur Batteries. Energy Fuels 2021, 35, 9001 10.1021/acs.energyfuels.1c00607. [DOI] [Google Scholar]
  25. Zhang Q.; Wang Y.; Seh Z. W.; Fu Z.; Zhang R.; Cui Y. Understanding the Anchoring Effect of Two-Dimensional Layered Materials for Lithium-Sulfur Batteries. Nano Lett. 2015, 15, 3780–3786. 10.1021/acs.nanolett.5b00367. [DOI] [PubMed] [Google Scholar]
  26. Sajjad M.; Hussain T.; Singh N.; Larsson J. A. Superior Anchoring of Sodium Polysulfides to the Polar C 2 N 2D Material: A Potential Electrode Enhancer in Sodium–Sulfur. Batteries 2020, 36, 13104–13111. 10.1021/acs.langmuir.0c02616. [DOI] [PMC free article] [PubMed] [Google Scholar]
  27. Khaled H.; Jayyousi A.; Sajjad M.; Liao K.; Singh N. Two-Dimensional Biphenylene: A Promising Anchoring Material for Lithium–Sulfur Batteries. Sci. Rep. 2022, 4653 10.1038/s41598-022-08478-5. [DOI] [PMC free article] [PubMed] [Google Scholar]
  28. Liu X.; Shao X.; Li F.; Zhao M. Anchoring Effects of S-Terminated Ti 2 C MXene for Lithium-Sulfur Batteries: A First-Principles Study. Appl. Surf. Sci. 2018, 455, 522–526. 10.1016/j.apsusc.2018.05.200. [DOI] [Google Scholar]
  29. Sun Z.; Zhang J.; Yin L.; Hu G.; Fang R.; Cheng H. M.; Li F. Conductive Porous Vanadium Nitride/Graphene Composite as Chemical Anchor of Polysulfides for Lithium-Sulfur Batteries. Nat. Commun. 2017, 8, 14627 10.1038/ncomms14627. [DOI] [PMC free article] [PubMed] [Google Scholar]
  30. Li Y.; Ye D.; Liu W.; Shi B.; Guo R.; Zhao H.; Pei H.; Xu J.; Xie J. A MnO2/Graphene Oxide/Multi-Walled Carbon Nanotubes-Sulfur Composite with Dual-Efficient Polysulfide Adsorption for Improving Lithium-Sulfur Batteries. ACS Appl. Mater. Interfaces 2016, 8, 28566–28573. 10.1021/acsami.6b04270. [DOI] [PubMed] [Google Scholar]
  31. Zhang H.; Wang S.; Wang Y.; Huang B.; Dai Y.; Wei W. Borophosphene: A Potential Anchoring Material for Lithium-Sulfur Batteries. Appl. Surf. Sci. 2021, 562, 150157 10.1016/j.apsusc.2021.150157. [DOI] [Google Scholar]
  32. Kistanov A. A.; Shcherbinin S. A.; Ustiuzhanina S. V. First-principles prediction of two-dimensional B3C2P3 and B2C4P2: structural stability, fundamental properties, and renewable energy applications. J. Phys. Chem. Lett. 2021, 12, 3436–3442. 10.1021/acs.jpclett.1c00411. [DOI] [PubMed] [Google Scholar]
  33. Dupuy M. S. Projector Augmented-Wave Method: An Analysis in a One-Dimensional Setting. ESAIM: Math. Modell. Numer. Anal. 2020, 54, 25–58. 10.1051/m2an/2019017. [DOI] [Google Scholar]
  34. Perdew J. P.; Burke K.; Ernzerhof M. Perdew, Burke, Ernzerhof-1997-Generalized Gradient Approximation Made Simple(2). Phys. Rev. Lett. 1996, 77, 3865–3868. [DOI] [PubMed] [Google Scholar]
  35. Grimme S.; Antony J.; Ehrlich S.; Krieg H. A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu. J. Chem. Phys. 2010, 132, 154104 10.1063/1.3382344. [DOI] [PubMed] [Google Scholar]
  36. Mukherjee S.; Kavalsky L.; Chattopadhyay K.; Singh C. V. Adsorption and Diffusion of Lithium Polysulfides over Blue Phosphorene for Li-S Batteries. Nanoscale 2018, 10, 21335 10.1039/c8nr04868a. [DOI] [PubMed] [Google Scholar]
  37. Tanner B. K.Introduction to the Physics of Electrons in Solids; Choice Reviews, 1995; Vol. 33. [Google Scholar]
  38. Zhou G.; Tian H.; Jin Y.; Tao X.; Liu B.; Zhang R.; Seh Z. W.; Zhuo D.; Liu Y.; Sun J.; Zhao J.; Zu C.; Wu D. S.; Zhang Q.; Cui Y. Catalytic Oxidation of Li2S on the Surface of Metal Sulfides for Li-S Batteries. Proc. Natl. Acad. Sci. U.S.A. 2017, 114, 840–845. 10.1073/pnas.1615837114. [DOI] [PMC free article] [PubMed] [Google Scholar]

Articles from ACS Omega are provided here courtesy of American Chemical Society

RESOURCES