Rational Design of Two-dimensional Anode Materials: B2S as a

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Surfaces, Interfaces, and Catalysis; Physical Properties of Nanomaterials and Materials

Rational Design of Two-Dimensional Anode Materials: BS as a Strained Graphene 2

Pai Li, Zhenyu Li, and Jinlong Yang J. Phys. Chem. Lett., Just Accepted Manuscript • DOI: 10.1021/acs.jpclett.8b02035 • Publication Date (Web): 10 Aug 2018 Downloaded from http://pubs.acs.org on August 12, 2018

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The Journal of Physical Chemistry Letters

Rational Design of Two-Dimensional Anode Materials: B2S as a Strained Graphene Pai Li, Zhenyu Li,* and Jinlong Yang Hefei National Laboratory for Physical Sciences at the Microscale, CAS Centre for Excellence and Synergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026, China Corresponding Author *Email: [email protected]

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ABSTRACT:

Alkali metal atom adsorption energy is an important descriptor for anode material design. In this study, an energy decomposition model is developed to provide valuable insights in understanding how the adsorption behavior can be tuned. As an example, Li adsorption on graphene enhanced by a tensile strain is analyzed based on this model. Such an analysis then motivates us to find a system with similar electronic structure but larger lattice parameter compared to graphene as an anode material. Our first principles calculations indicate that B2S, as an isoelectronic system of graphene, is a good candidate. Its capacity is as high as 1498 mA h g-1 for both Li and Na ion batteries. Li and Na diffusion barriers on B2S are 0.45 and 0.23 eV, respectively. This study opens a new avenue for adsorption behavior guided two-dimensional material design.

TOC GRAPHICS


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Adsorption is a fundamental chemical phenomenon in various processes. As an important descriptor, adsorption energy can be routinely calculated using density functional theory (DFT) or other quantum chemical methods. However, a physical model to interpret adsorption energy with one or more intuitive quantities is still very helpful in understanding the adsorption behavior and related processes. One typical example is from catalysis. According to the Sabatier principle,1 adsorption on the catalyst should be neither too strong nor too weak. This principle typically leads to a volcano curve of catalytic activity, and the adsorption energy as its descriptor can be understood from the d-band center position of the catalysts. As a simple model, the dband center theory2 has been widely used in catalysis researches. It is also desirable to develop similar intuitive models in other fields, such as battery technology, where adsorption processes also play a critical role. For example, adsorption energy is a main consideration in anode material search for ion battery. One important requirement is that the alkali metal atom adsorption should be moderate in order to avoid both irreversible charging and metal aggregation. In commercial Li-ion batteries, graphite is widely used as the anode material.3 When it has been exfoliated from graphite, graphene is naturally thought to be a good substitution of graphite as an anode material, since it has larger surface area and shortened ion insertion channels.4 However, surprisingly, graphene is proven to be a poor anode material with low capacities,5,6 due to its relatively week interaction with Li atoms. For Na-ion battery,7,8 the weak-binding problem is more serious and even graphite becomes a poor anode material.9 To solve this weak-binding problem, dopes and defects10,11 have been introduced into pristine graphene experimentally. Unfortunately, since they significantly change the local structures, such techniques may


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encounter stability problems upon Li adsorption12 or conductivity problems due to a band gap opening.13,14 It is thus highly desirable to have a universal model giving a mechanism to improve metal adsorption on 2D materials without introducing a wild structure distortion. In this study, a simple thermodynamic model is developed to describe the alkali metal atom adsorption on 2D materials by decomposing the adsorption process into three steps. Adsorption energy estimated from this model agrees well with DFT results. This model explains the week binding of alkali metal atom on graphene. A tensile strain significantly enhances the adsorption, partially due to reduced adsorption heights and enhanced DOS around the Fermi level. With such a picture, an intrinsically “strained graphene” is designed by noticing that B2S is an isoelectric system of graphene with a similar electronic structure, but at the same time with a larger lattice parameter. DFT calculations confirm that B2S is indeed a promising 2D anode material with a capacity as high as 1498 mA h g-1. One of the most important parameter to evaluate a system as a potential anode material is the adsorption energy = ( − − )/

(1)

where Eall, Esub, and Em are energies of the whole system, the substrate, and the metal atoms, respectively. n is the number of metal atoms adsorbed on the substrate. For pristine 2D materials without functionalization and defect, when adsorbed metal atoms do not form strong chemical bonds with the substrate, the whole adsorption process can be divided into three steps. The first step is an ionization step, where the metal atom become a positively charged ion. The second step is the charge acquirement of the 2D material, where electron lost from metal will be


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transferred to the substrate. Finally, there will be an electrostatic attraction between the positively charged metal ion and the negatively charged 2D material. According to the Hess's law, the adsorption energy can then be written as the sum of three terms: the ionization energy Eion, the electron acquirement energy Eea, and the electrostatic interaction between metal ion and the substrate Ecoul = + +

(2)

This energy decomposition scheme can be universally applied to metal adsorptions without chemical bond formation. Here, we focus on Li adsorption on strained graphene as a specific example to demonstrate how such a model can be used to understand the adsorption strength tuning mechanisms. The first contribution of the adsorption energy, Eion, is simply estimated by the ionization potential of Li atom (5.391 eV) times the amount of charge (q) lost from Li atom. The second term Eea corresponds to the transfer of charge q from vacuum to graphene. Based on a rigid band approximation, where charge transfer does not change the band structure itself, Eea can be expressed as !

= "#$ () × ( − )

(3)

where and % are the Fermi level of graphene before and after the charger transfer using the vacuum level as the reference point of energy. DOS of an isotropic Dirac cone with degeneracy is15 () = 2' × ε/)(* ħ )-

(4)


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where S is the graphene surface area in the supercell, vF is the Fermi velocity. Eea can be further decomposed into two parts ∆

= −%. × / + 3

0() × 1

(5)

where Ewf is the work function and also the electron affinity level of graphene. We call the second term as Eocc. With the analytical expression of DOS (Eq. 4), ∆EF and thus Eocc can be easily obtained. Based on the image charge model, the Coulomb energy Ecoul can be approximated by −14.38/ - /2, where d is the distance between the Li cation and the substrate.9 Now, the adsorption energy Ead can be estimated by several intuitive parameters: charge transfer q, work function Ewf, Fermi velocity vF, surface area S, and adsorption distance d. To test the accuracy of our model, we estimate Ead for pristine graphene. As listed in Table 1, DFT calculated parameters are d=1.749 Å, Ewf =4.260 eV, and q= 0.904 e. The estimated Ead is -1.644 eV for LiC24, which agrees well with the adsorption energy directly calculated from DFT (-1.682 eV). When an up to 10% tensile strain is applied, we obtain an enhanced adsorption and the adsorption energies from model estimation and DFT calculations also agree well (Figure 1). Based on this model, we can understand the mechanism of such a strain enhanced Li adsorption on graphene. First, a larger lattice constant will shorten the distance between the cation and the substrate, which enhances the electrostatic interaction Ecoul. On the other hand, since the C-C interaction is weaken, the Fermi velocity becomes smaller,16 which increase DOS and work function. Therefore, Li binding is also enhanced via the Eea term. As listed in Table 1, Ead increases about 0.92 eV under 10% strain.


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Table 1. Data of Li adsorption on graphene under strain and on B2S. The coverage of Li is 1/24, that is LiC24 for graphene and LiB16S8 for B2S. We take the charge transfer n=0.9 for all substrates when estimating energy differences. Strain Bader charge Distance Ecoul Ewf Band Slope Eocc Eadest EadDFT

0%

2%

4%

6%

8%

10%

B2S

0.904

0.904

0.904

0.904

0.903

0.903

0.889

1.749 -3.330 4.260

1.738 -3.351 4.419

1.724 -3.378 4.572

1.710 -3.406 4.711

1.695 -3.436 4.844

1.676 -3.475 4.964

1

0.972

0.944

0.916

0.888

0.860

0.668 -1.644 -1.682

0.636 -1.840 -1.916

0.606 -2.036 -2.109

0.577 -2.217 -2.289

0.549 -2.394 -2.460

0.522 -2.568 -2.607

1.618 -3.600 4.241 0.838/0. 600 0.385 -2.180 -2.313

Figure 1. Energy changes under isotropic strain using pristine graphene as the reference point. Our analysis suggests that a strained graphene can be a better anode material. However, even if strain engineering is practical in integrated electronic devices,17 it is very challenging in battery applications. Therefore, instead of providing a practical anode material, strained graphene is more likely a proof-of-concept platform for anode material design. Our goal is finding a pristine material to mimic strained graphene. One natural idea is using larger elements in the


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same group, such as Si, Ge, and Sn. Indeed, 2D silicene, germanene, and stanene have been evaluated theoretically as potential anode materials.18–22 Unfortunately, their free-standing structures are difficult to obtain due to a strong interaction with their grown substrates.

Figure 2. Band structure of (a) pristine graphene (C24) in black and Li adsorbed graphene (LiC24) in red, (b) pristine graphene in black and graphene with 10% strain in red, (c) pristine B2S in black and Li adsorbed B2S (LiB16S8) in red. The vacuum level is set to zero and the Fermi level is marked by dot lines. (d) B2S (2×1) supercell used in calculation, where B and S atoms are in green and yellow, respectively. Recently, B2S is identified to be a new 2D anisotropic Dirac cone material and its stability is confirmed by phonon spectra, ab initio molecular dynamics, and linear elastic constants.23 It has planar honeycomb structure without buckling. In each hexagonal ring of B2S, there are four B atoms and two S atoms. These two S atoms occupy either meta- and para-positions. We call the center of these two kinds of hexagonal ring as meta- and para-hollow sites, respectively. B2S has


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the same number of valence electrons with graphene and it also has a Dirac cone at the Fermi level (Figure 2c). The Fermi velocity of B2S is about 6.7 × 105 m/s along the kx direction and 4.8 × 105 m/s along the ky direction, in the same order of magnitude as that of graphene (8.0 × 105 m/s). Due to their similarity of electronic structures, B2S with larger hexagonal ring is expected to be a better anode material compared to graphene. Li tends to adsorb at hollow sites on B2S, and its adsorption energy is almost the same for meta- and para-hollow sites. As listed in Table 1, our adsorption energy decomposition scheme can also be applied to B2S. The work function of B2S is similar to that of graphene. The Li atom adsorption height is 0.13 Å lower on B2S than on graphene, which results in a 0.27 eV larger electrostatic energy. Besides, the weaker π-bonding in B2S due to the larger lattice constant increases its DOS near the Fermi level, which makes Eocc for B2S 0.28 eV lower than that of graphene. Our model gives a 0.54 eV adsorption enhancement for B2S compared to graphene, which is close to the DFT result (0.63 eV). Difference between the model estimation and the DFT result is mainly due to the facts that the energy range for linear dispersion is narrow in B2S (Figure 2c). Besides the adsorption energy, we also assess other parameters relevant to battery applications to check if B2S is indeed a promising anode material. First, Li adsorption with different Li coverages is systematically studied to obtain the convex hull of formation energy per atom (Structures on the convex hull are shown in Figure S1). As shown in Figure 3, all Li adsorbed B2S systems considered here, including Li3B2S with all hollow sites occupied, have a negative formation energy, which indicates they are stable compared to the bulk metal phase. For Li3B2S, the structure of B2S has just slight deformation without decomposition (Figure 4) and the formation energy is about -0.47 eV per Li atom. Taking the Li3B2S configuration for capacity


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estimation, we obtain a value of 1498 mA h g-1, which is much higher than that of graphite (about 372 mA h g-1)24 and most theoretically proposed 2D anode materials in literatures, such as 2D-boron (383 mA h g-1),25 BP (1283 mA h g-1),26 TiC3 (1278 mA h g-1),27 MoS2 (670 mA h g-1), 28

and VS2(466 mA h g-1) .29 To assess the stability of B2S during lithiation, a 10 ps ab-initio molecular dynamics

simulation at 400 K for the fully Li-covered B2S system is performed. The simulation result indicates that Li-covered B2S is quite stable, in contrast to 2H phase MoS2 which dissociates after lithiation at 300 K.30 At the same time, we notice that, in practical applications, graphene can be used as mechanical backbone to further improve the stability of B2S during lithiation, as demonstrated in MoS2 and phosphorene electrodes.31–33 In high Li coverage cases, the larger lattice parameter of B2S not only enhances individual Li adsorption but also effectively decreases Li-Li repulsion, which can further stabilize the Liadsorbed system. The average distance between neighboring hollow sites of B2S is about 3.03 Å, and it can extent to 3.12 Å after Li adsorption. This value is close to Li-Li distance (about 3.09 Å) on MXene Ti3C2X with a 100% Li coverage.34,35 For graphene, however, the distance is about 2.47 Å which is obviously shorter, and it is thus difficult to have a closely packed Li layer on graphene or in graphite5.


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Figure 3. Formation energy and its convex hull of Li (in green) and Na (in purple) on B2S with different coverage.

Figure 4. (a) Top and (b) side vies of Li adsorbed B2S and its charge density. B, S and Li atoms are in green, yellow and aqua respectively. Isovalue of valance charge density is set as 0.07 e Å-3. Another important parameter is the mobility of Li atoms on B2S. A small Li diffusion barrier is required to support fast charging and discharging processes. As shown in Figure 5, Li diffusion between hollow sites tends to go via an S or B top site with an activation barrier of ~0.45 eV. It is a moderate barrier for the anode material application. As a comparison, the reported diffusion barrier of Li is about 0.33 eV on graphene36 and 0.42-0.52 eV in Li-graphite intercalation compounds.37


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Since Na is more abundant and economic than Li, we also check the possibility of B2S as a Na-ion battery anode material. The formation energy of Na adsorbed B2S is also negative even for all Na coverages (Figure 3) with a slightly weaker binding as compared to Li. The theoretical capacity for Na is also 1498 mA h g-1. More importantly, Na diffusion barrier is ~0.23 eV, which is much lower than that of Li. Therefore, B2S is expected to be an even better Na-ion battery anode material compared to Li-ion battery.

Figure 5. Energy barriers of Li and Na diffusion on B2S. Color of each line corresponds to pathway shown in inset with the same color. In summary, we have built an intuitive adsorption energy decomposition model, which gives deep insights in understanding metal adsorption on 2D materials. Insights obtained from our model can be used to design new materials with desirable adsorption energies. For example, the main physics behind the enhanced Li adsorption on strained graphene can be well understood using this model. Then, a practical anode material, B2S, which has a similar electronic structure with graphene but at the same time has a larger lattice constant, has been theoretically designed. Other properties of B2S, such as theoretical capacity and metal diffusion barrier, have also been


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calculated from first principles. The obtained results further confirm that B2S is a promising anode material, especially for Na-ion battery. This study thus opens a new avenue for adsorption behavior guided two-dimensional material design, including but not limited to anode materials. ASSOCIATED CONTENT Supporting Information. The following files are available free of charge. Calculation details, adsorption structures on convex hull and their DOS (PDF), AIMD results. AUTHOR INFORMATION Notes The authors declare no competing financial interests. ACKNOWLEDGMENT This work was partially supported by MOST (2016YFA0200604), NSFC (21573201), and by USTC-SCC, SCCAS, Tianjin, and Shanghai Supercomputer Centers. REFERENCES (1)

Chorkendorff, I.; Niemantsverdriet, J. W. Concepts of Modern Catalysis and Kinetics; Wiley-VCH: Weinheim, Germany, 2003.

(2)

Hammer, B.; Norskov, J. K. Why Gold Is the Noblest of All the Metals. Nature 1995, 376, 238–240.

(3)

Tarascon, J. M.; Armand, M. Issues and Challenges Facing Rechargeable Lithium Batteries. Nature 2001, 414, 359–367.

(4)

Liu, J.; Liu, X. W. Two-Dimensional Nanoarchitectures for Lithium Storage. Adv. Mater. 2012, 24, 4097–4111.


13


Page 14 of 16

(5)

Liu, Y.; Artyukhov, V. I.; Liu, M.; Harutyunyan, A. R.; Yakobson, B. I. Feasibility of Lithium Storage on Graphene and Its Derivatives. J. Phys. Chem. Lett. 2013, 4, 1737– 1742.

(6)

Lee, E.; Persson, K. A. Li Absorption and Intercalation in Single Layer Graphene and Few Layer Graphene by First Principles. Nano Lett. 2012, 12, 4624–4628.

(7)

Slater, M. D.; Kim, D.; Lee, E.; Johnson, C. S. Sodium-Ion Batteries. Adv. Funct. Mater. 2013, 23, 947–958.

(8)

Vaalma, C.; Buchholz, D.; Weil, M.; Passerini, S. A Cost and Resource Analysis of Sodium-Ion Batteries. Nat. Rev. Mater. 2018, 3, 18013.

(9)

Liu, Y.; Merinov, B. V.; Goddard, W. A. Origin of Low Sodium Capacity in Graphite and Generally Weak Substrate Binding of Na and Mg among Alkali and Alkaline Earth Metals. Proc. Natl. Acad. Sci. 2016, 113, 3735–3739.

(10)

Leela, A.; Reddy, M.; Srivastava, A.; Gowda, S. R.; Gullapalli, H.; Dubey, M.; Ajayan, P. M. Synthesis Of Nitrogen-Doped Graphene Films For Lithium Battery Application. ACS Nano 2010, 4, 6337–6342.

(11)

Wu, Z. S.; Ren, W.; Xu, L.; Li, F.; Cheng, H. M. Doped Graphene Sheets as Anode Materials with Superhigh Rate and Large Capacity for Lithium Ion Batteries. ACS Nano 2011, 5, 5463–5471.

(12)

Hankel, M.; Ye, D.; Wang, L.; Searles, D. J. Lithium and Sodium Storage on Graphitic Carbon Nitride. J. Phys. Chem. C 2015, 119, 21921–21927.

(13)

Kuzubov, A. A.; Fedorov, A. S.; Eliseeva, N. S.; Tomilin, F. N.; Avramov, P. V.; Fedorov, D. G. High-Capacity Electrode Material BC 3 for Lithium Batteries Proposed by Ab Initio Simulations. Phys. Rev. B 2012, 85, 55–58.

(14)

Ling, C.; Mizuno, F. Boron-Doped Graphene as a Promising Anode for Na-Ion Batteries. Phys. Chem. Chem. Phys. 2014, 16, 10419–10424.

(15)

Neto, A. H. C.; Guinea, F.; Peres, N. M. R.; Novoselov, K. S.; Geim, A. K. The Electronic Properties of Graphene. Rev. Mod. Phys. 2007, 81, 109.

(16)

Choi, S.-M.; Jhi, S.-H.; Son, Y.-W. Effects of Strain on Electronic Properties of Graphene. Phys. Rev. B 2010, 81, 81407.

(17)

Si, C.; Sun, Z.; Liu, F. Strain Engineering of Graphene: A Review. Nanoscale 2016, 8, 3207–3217.

(18)

Tritsaris, G. A.; Kaxiras, E.; Meng, S.; Wang, E. Adsorption and Diffusion of Lithium on Layered Silicon for Li-Ion Storage. Nano Lett. 2013, 13, 2258–2263.


14

Page 15 of 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60


(19)

Seyed-Talebi, S. M.; Kazeminezhad, I.; Beheshtian, J. Theoretical Prediction of Silicene as a New Candidate for the Anode of Lithium-Ion Batteries. Phys. Chem. Chem. Phys. 2015, 17, 29689–29696.

(20)

Xu, S.; Fan, X.; Liu, J.; Singh, D. J.; Jiang, Q.; Zheng, W. Adsorption of Li on SingleLayer Silicene for Anodes of Li-Ion Batteries. Phys. Chem. Chem. Phys. 2018, 20, 8887– 8896.

(21)

Zhu, J.; Chroneos, A.; Schwingenschlögl, U. Silicene/germanene on MgX 2 (X = Cl, Br, and I) for Li-Ion Battery Applications. Nanoscale 2016, 8, 7272–7277.

(22)

Mortazavi, B.; Dianat, A.; Cuniberti, G.; Rabczuk, T. Application of Silicene, Germanene and Stanene for Na or Li Ion Storage: A Theoretical Investigation. Electrochim. Acta 2016, 213, 865–870.

(23)

Zhao, Y.; Li, X.; Liu, J.; Zhang, C.; Wang, Q. A New Anisotropic Dirac Cone Material: A B 2 S Honeycomb Monolayer. J. Phys. Chem. Lett. 2018, 9, 1815–1820.

(24)

Winter, M.; Besenhard, J. O.; Spahr, M. E.; Novák, P. Insertion Electrode Materials for Rechargeable Lithium Batteries. Adv. Mater. 1998, 10, 725–763.

(25)

Banerjee, S.; Periyasamy, G.; Pati, S. K. Possible Application of 2D-Boron Sheets as Anode Material in Lithium Ion Battery: A DFT and AIMD Study. J. Mater. Chem. A 2014, 2, 3856–3864.

(26)

Jiang, H. R.; Shyy, W.; Liu, M.; Wei, L.; Wu, M. C.; Zhao, T. S. Boron Phosphide Monolayer as a Potential Anode Material for Alkali Metal-Based Batteries. J. Mater. Chem. A 2017, 5, 672–679.

(27)

Yu, T.; Zhao, Z.; Liu, L.; Zhang, S.; Xu, H.; Yang, G. TiC 3 Monolayer with High Specific Capacity for Sodium-Ion Batteries. J. Am. Chem. Soc. 2018, 140, 5962–5968.

(28)

Jing, Y.; Zhou, Z.; Cabrera, C. R.; Chen, Z. Graphene, Inorganic Graphene Analogs and Their Composites for Lithium Ion Batteries. J. Mater. Chem. A 2014, 2, 12104–12122.

(29)

Jing, Y.; Zhou, Z.; Cabrera, C. R.; Chen, Z. Metallic VS2 Monolayer: A Promising 2D Anode Material for Lithium Ion Batteries. J. Phys. Chem. C 2013, 117, 25409–25413.

(30)

Shu, H.; Li, F.; Hu, C.; Liang, P.; Cao, D.; Chen, X. The Capacity Fading Mechanism and Improvement of Cycling Stability in MoS2-Based Anode Materials for Lithium-Ion Batteries. Nanoscale 2016, 8, 2918–2926.

(31)

Chang, K.; Chen, W. In Situ Synthesis of MoS2/graphene Nanosheet Composites with Extraordinarily High Electrochemical Performance for Lithium Ion Batteries. Chem. Commun. 2011, 47, 4252–4254.

(32)

David, L.; Bhandavat, R.; Singh, G. MoS2/graphene Composite Paper for Sodium-Ion Battery Electrodes. ACS Nano 2014, 8, 1759–1770.


15


Page 16 of 16

(33)

Sun, J.; Lee, H. W.; Pasta, M.; Yuan, H.; Zheng, G.; Sun, Y.; Li, Y.; Cui, Y. A Phosphorene-Graphene Hybrid Material as a High-Capacity Anode for Sodium-Ion Batteries. Nat. Nanotechnol. 2015, 10, 980–985.

(34)

Tang, Q.; Zhou, Z.; Shen, P. Are MXenes Promising Anode Materials for Li Ion Batteries? Computational Studies on Electronic Properties and Li Storage Capability of Ti 3C2 and Ti3C2X2 (X = F, OH) Monolayer. J. Am. Chem. Soc. 2012, 134, 16909–16916.

(35)

Xie, Y.; Naguib, M.; Mochalin, V. N.; Barsoum, M. W.; Gogotsi, Y.; Yu, X.; Nam, K. W.; Yang, X. Q.; Kolesnikov, A. I.; Kent, P. R. C. Role of Surface Structure on Li-Ion Energy Storage Capacity of Two-Dimensional Transition-Metal Carbides. J. Am. Chem. Soc. 2014, 136, 6385–6394.

(36)

Uthaisar, C.; Barone, V. Edge Effects on the Characteristics of Li Diffusion in Graphene. Nano Lett. 2010, 10, 2838–2842.

(37)

Thinius, S.; Islam, M. M.; Heitjans, P.; Bredow, T. Theoretical Study of Li Migration in Lithium-Graphite Intercalation Compounds with Dispersion-Corrected DFT Methods. J. Phys. Chem. C 2014, 118, 2273–2280.


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Rational Design of Two-dimensional Anode Materials: B2S as a

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