pubs.acs.

org/JPCL Letter

Single-Layer Dititanium Oxide Ti2O MOene: Multifunctional

Promises for Electride, Anode Materials, and Superconductor
Luo Yan, Tao Bo, Bao-Tian Wang, Sergei Tretiak, and Liujiang Zhou*
Cite This: J. Phys. Chem. Lett. 2021, 12, 494−500 Read Online

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ABSTRACT: Using the first-principles calculations, we report the

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existence of the single-layer (SL) dititanium oxide Ti2O (labeled as

MOene) that constructs a novel family of MXene based on
transition-metal oxides. This MOene material strongly contrasts
the conventional ones consisting of transition-metal carbides and/
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or nitrides. SL Ti2O has high thermal and dynamical stabilities

because of the strong Ti−O ionic bonding interactions. Moreover,
this material is an intrinsic electride and exhibits extremely low
diffusion barriers of ∼12.0 and 6.3 meV for Li and Na diffusion,
respectively. When applied as anode materials in lithium-ion
batteries and sodium-ion batteries, it possesses a high energy storage capacity (960.23 mAhg−1), surpassing the traditional MXenes-
based anodes. The superb electrochemical performance stems from the existing anionic electron on Ti2O surface. Astonishingly, SL
Ti2O is also determined to be a superconductor with a superconducting transition temperature (Tc) of ∼9.8 K, which originates
from the soft-mode of the first acoustic phonon branch and enhanced electron−phonon coupling in the low-frequency region.
Furthermore, this soft-mode behaves much softer upon applying a compressive strain of 2%, leading to a higher Tc of 11.9 K. Our
finding broadens the family of MXenes and could facilitate more experimental efforts toward future nanodevices.

R ecently, two-dimensional (2D) metal-shrouded crystals

(MSC) (M2X, M = metal and X = C, N) have triggered
enormous interest because of their excellent mechanical and
motivating us to explore the existence of SL or few-layer Ti2O
with atomic thickness. Addressing this issue would not only
open the door to a new family of MXenes (i.e., metal-shrouded
electronic (metallic and/or semiconducting) properties, 2D transition-metal oxides) but also potentially enrich the
providing promises for sensors,1,2 catalysts,3−5 energy stor- physics of 2D materials.
age,6,7 (topological) electrides,8,9 superconductors,10−12 and so In this work, the first-principles calculations suggest that SL
on. These MSC have a trigonal structure with two layers of M dititanium oxide Ti2O is a novel family of MXene based on
atoms covering one layer of X atoms. This family encompasses
transition-metal oxides (labels as MOene to underline the 2D
both nontransition and transition metal shrouded carbides or
nitrides. The former includes alkali-metal and alkali-earth- morphology) rather than conventional ones consisting of
metal carbides and nitrides (e.g., Ca2N,13 Mg2C14), which were transition-metal carbides and/or nitrides. This MOene is a
mainly investigated by theory. The latter refers to transition- stable material and an intrinsic electride with anionic electron
metal shrouded MXenes (TMSM), including Ti2C,15 Mo2C,16 on the surface. The anionic states of 2D Ti2O enable the very
Ti2N,17 V2C,18 Nb2C,19 Y2C,8 and so on, which have been low diffusion barrier and large charge storage capacity when
widely explored over the past few years. explored as an anode material of lithium-ion batteries (LIBs)
Following remarkable promises of conventional MSM, and sodium-ion batteries (SIBs). Meanwhile, this MOene is a
metal-shrouded monochalcogenides, such as single-layer (SL) 2D superconductor with a Tc of ∼9.8 K. Such a combination of
Tl2O,20 A2X (A = Na, K, Rb, or Cs; X = O, S, Se, or Te),21 stability and exceptional electronic features implies a number
KTlO,22 and In2X (X = O, S, Se),23 have also showed of potential applications of Ti2O in the next-generation
fascinating physical and chemical traits, substantially enriching nanodevices.
the family of 2D MSC. Considering the potential uses, the
toxicity and scarcity of element Tl (as rare as gold) and the
highly activity of alkali metals when exposed to ambient Received: November 14, 2020
conditions seem to be detrimental. In contrast, Ti is a Accepted: December 16, 2020
transition metal with a high abundance in the earth’s crust24 Published: December 29, 2020
and multifarious uses in modern-day technologies. It is
worthwhile to note that the bulk Ti2O phase in a hexagonal
lattice has been accessed in experiments since 1970,25,26

© 2020 American Chemical Society https://dx.doi.org/10.1021/acs.jpclett.0c03397

494 J. Phys. Chem. Lett. 2021, 12, 494−500
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Figure 1. (a) Top (upper panel) and side (lower panel) views for SL Ti2O. The rhombic primitive and conventional cells are labeled by black sold
and blue dash lines, respectively. Silvery gray: Ti; red: O. (b) Four magnetic configurations of SL Ti2O. The up and down arrows indicate spin-up
and spin-down orientations, respectively.

Figure 1a shows the crystal model of SL Ti2O. The SL The dynamical stability of SL Ti2O with AFM-Néel
structure optimizes in a hexagonal lattice with a space group configuration is confirmed by the phonon spectrum lacking
P3̅m1 (no. 164) and has a D3d point symmetry. This structure unstable modes (Figure S1a). The ab initio molecular
is typical for SL MSM featuring the central oxygen octahedrally dynamics (AIMD) simulations were carried out next to assess
coordinated to six Ti atoms. Obviously, it breaks the traditional the thermal stability. SL Ti2O is stable without Ti−O bonds
definition for MXenes, where X = C, N. Also, it is different breakage and geometric reconstructions up to 700 K (Figures
from SL MBene, where X = B.27 Here, we take SL Ti2O as an S1b,c). The elastic constants are calculated to be C11 = C22 =
example to propose a novel family of 2D material, MOene, 133.7 N/m, C12 = 33.7 N/m, and C66 = 6.2 N/m, satisfying the
where the O atomic layer is sandwiched by two transition- mechanical stability criteria for a rectangle unit cell.29,30 The
metal layers. To clearly determine its ground state, four types in-plane Young’s modulus (Yx = Yy) is 125.2 N/m. The
of spin-oriented configurations are considered (i.e., ferromag- Poisson’s ratios along x and y directions (νx and νx) are both
netic (FM), antiferromagnetic Néel (AFM-Néel), antiferro- determined to be 0.25 due to the isotropic nature. The
magnetic Stripy (AFM-Stripy), and antiferromagnetic zigzag cohesive Ecoh and formation Ef energies are 5.20 and −0.44
(AFM-Zigzag); Figure 1b). Their corresponding total energies eV/atom, respectively, indicating its exothermic feature in the
and magnetic moments of each Ti atom are listed in 1. chemical synthesis and high experimental feasibility. Fortu-
nately, the SL Ti2O may be accessed via the chemical
Table 1. Total Energy (eV) of per Unit Cell and Magnetic deposition on (0001)-oriented α-Al2O3 single crystalline
Moment (μB) of per Ti Atom for Different Configurations substrate, as observed in Ti2O thin films.28
of SL Ti2O Ti2O monolayer is expected to accommodate the anionic
configuration energy (eV) magnetic moment (μB)
states, as observed in other SL TMSM.31−34 As shown in the
ELF plot (Figure 2a), there are two excess electron pools
nonmagnetic −35.59192 0
localized above the SL Ti2O surfaces as verified by the
FM −35.59188 0
delocalized electride with anionic electrons. The chemical
AFM-Néel −35.83279 0.76
formula can thus be expressed as [Ti2O]2+ · 2e−, similar to the
AFM-Stripy −35.59192 0
Y2C electride.33 The difference charge plot shows the charges
AFM-Zigzag −35.59191 0
are mainly transferred from less-electronegative Ti to more
electronegative O atoms and the center sites of anionic
Intriguingly, FM, AFM-Stripy, and AFM-Zigzag tend to be
electrons (denoted as X pseudo atoms) that reside above the
nonmagetic system with the same energy and zero magnetic
center of Ti atoms (Figure S2). The anionic electron bands (X-
moment on per Ti atoms. However, the AFM-Néel is the most bands) are mostly located below the Fermi level (Figure 2b),
stable configuration and has a magnetic moment 0.76 μB per Ti in accordance with the partial density of states (PDOS) in the
atom, arising from the dangling 3d orbitals of Ti atoms. Thus, range of −3 eV < E − EF < 0 eV (Figure 2c). Meanwhile, SL
the AFM-Néel configuration is used in the next simulations. Ti2O has a metallic feature with substantial electron states
The equilibrium lattice parameters are a = 2.82 Å, b = 4.88 Å, crossing the Fermi level. As indicated in Figure 2c, the
which is in accordance with experimental values of Ti2O film dominant contributions to the electronic states near the Fermi
(a = 2.84 Å).28 The electron localization function (ELF) plot level mainly stem from the hybridization between Ti-dx2−y2,xy
reveals the vanishing electron distributions between Ti and O and Ti-dxz,yz orbitals. The anionic electron sites have obvious
atoms (Figure 2a), suggestive of the ionic-bonding interactions hybridization with Ti-3d orbitals in the range of −3 eV < E −
via which the charge transfer are from Ti to more EF < 0 eV (Figure 2b and Figures S3a,b). Therefore, anionic
electronegative O atoms (Figure S2a,b). electrons are significantly from the unsaturated Ti-3d orbitals.
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Figure 2. (a) The ELF slice of Ti2O monolayer from (01̅2̅) plane. The isovalue used is 0.4 au (b) The projected spin-up band structure with the
anionic electrons highlighted in purple. (c) The spin-up PDOS of the Ti2O monolayer. (d) The band structure of fluorinated SL Ti2O within PBE
and HSE. The Fermi levels are set to be zero.

Figure 3. (a) The three Li/Na adsorption sites on Ti2O monolayer: S1, S2 and S3. S1 and S2 are located on the top of Ti and O atoms,
respectively; S3 is the hollow site of hexatomic ring consisting of Ti and O atoms. Three possible migration pathways I, II, III near the neighboring
low-energy adsorption sites are marked. (b) The calculated adsorption energies of different sites on SL Ti2O. The corresponding computed
diffusion barriers of the (c) Li and (d) Na migration along path I, II, and III on Ti2O monolayer, respectively.

To clearly determine the electronic states in the Ti2O system, the electronic properties of SL Ti2O can be efficiently tuned
we further checked it in bulk Ti2O. Intriguingly, the electronic upon varying the surface functional groups.
states intrinsically reside within the interlayers (Figure S4), Considering the promising application of conventional
which helps to protect the electride states from oxygen or MXene materials in LIBs and SIBs,35−39 we here explore the
water contamination that destroys the anionic electride states feasibility of Ti2O MOene as a suitable electrode for the
of SL Ti2O. rechargeable batteries. The capability of energy storage for
Since the electronic structures of conventional MXene are Ti2O monolayer was investigated by the adsorption energies.
usually affected by surface functional groups, we here probe the Three typical Li/Na adsorption sites (labeled as S1−S3) were
functionalization on SL Ti2O via fluoridation, hydrogenation, considered (Figure 3a). Calculated adsorption energies of Li/
hydroxylation, and oxidization. Here, the four major possible Na adsorption identified S3 site to be the most stable site with
functionalization configurations are considered (Figures S5,6). the lowest adsorption energies of being −0.75 and −0.96 eV
After full structure optimizations, the F and OH groups for Li and Na atoms, respectively (Figure 2b). These
locating on the top of O atoms are most energetically favorable adsorption energies are lower than those on Mo2C (−0.58
(Figure S5c), while the most stable configurations for H and O eV for Li, − 0.77 eV for Na),37 Ti3C2 (−0.50 eV for Li),35
groups locate above the hollow site of hexatomic ring of Ti and TiC3 (−0.50 eV for Na),38 and V2C (−0.16 eV for Li)36 and
O atoms (Figure S6b). All of the functionalized Ti2O show a comparable to Ti2N (−0.75 eV for Li, −0.95 eV for Na)
nonmagnetic ground state because the dangling 3d orbitals of monolayers,39 indicating the strong interactions between the
the Ti atoms are saturated by corresponding functional groups. Li/Na atom and Ti2O. Based on Bader analysis,40 the net
The phonon spectra confirm that the fluorinated, hydro- charge transfer from the adsorbed Li and Na atoms on the S3
genated, hydroxylated SL Ti2O are dynamically stable, while site to the Ti2O monolayer are 0.87 and 0.73 e/atom (Figure
oxidized Ti2O contains the unstable imaginary modes (Figure S9a,b), respectively, suggesting the ionic bonding feature
S7). The optimized lattice constants for Ti2OF2, Ti2OH2, and stemming from the s−d hybridization between the Ti-3d and
Ti2O(OH)2 are a = b = 2.85, 2.83, and 2.89 Å, respectively. the metal s orbitals. Additionally, the Li and Na adsorbed
The band structures of Ti2OF2, Ti2OH2, and Ti2O(OH)2 are systems maintain the metal trait (Figure S9c,d), indicating the
presented in Figures 2d and S8. Ti2OH2 and Ti2O(OH)2 are good electronic conductivity in SL Ti2O.
semimetal with finite electronic states crossing the Fermi level. The charge−discharge rate was assessed via the energy
In contrast, Ti2OF2 exhibits a semiconductor trait with a direct barrier of Li/Na ion diffusion on Ti2O monolayer using the
energy gap (Eg) of ∼0.5 (PBE) and 1.1 eV (HSE) (Figure 2d), climbing-image nudged elastic band (CI-NEB) method.41 As
displaying great potentiality in optoelectronic devices. Thus, shown in Figure 3c, the energy barrier for Li (Na) ion is low to
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be about 12 (6.3) meV along the path I or III (I). The atom),31 and GeS (−0.02 eV per atom).44 Therefore, the Li
extremely low energy barrier indicates an ultrafast fast charge/ and Na atoms in the corresponding layer prefer to chemically
discharge process when SL Ti2O used as the anode materials. bind to the host material (negative Eave), rather than to form
Such low diffusion barriers for Li and Na ions are lower than metal clusters (positive Eave).37,42,43 The theoretical capacities
the previous values in other MXenes (∼14−70 meV35,37,39), CA for Ti2O in LIBs and SIBs are 960.23 mAhg−1, larger than
suggesting an ultraefficient Li/Na ion diffusion and thus those of conventional MXenes (100−542 mAhg−1).37,39,42,45
ultrafast fast charge/discharge process on the SL Ti2O when The ELF plots (Figure S11) upon Li and Na atoms adsorption
used in rechargeable batteries. This unprecedentedly small reveal that the main origin of high capacity behavior is from
diffusion barrier can be attributed to the surface-confined the anionic electrons, which stabilize adsorbed Li/Na ions and
anionic electrons, which helps to smooth the surface potential favor the high adsorption concentration of Li/Na atoms.46,47
effectively, as confirmed in SL Ca2N electride.31 In addition, the average open-circuit voltage (OCV) in the
Four configurations of Li/Na adducts (i.e., Ti2OMn(M = Li, range of 0−1.0 V indicates the ability to prevent the dendrite
Na), n = 1−4) (Figures S10a-d) on a 2 × 2 × 1 supercell were formation of alkali metals during the discharge/charge
considered to evaluate the storage capacity via the concen- process.38,39,48 There are four main plateaus during the Li
tration-dependent adsorption behaviors. All considered (Na) insertion process (Figures 4b,d), showing a steady
mixtures are energetically stable, confirmed by the negative decreasing trend from 0.64 to 0.28 V (0.63 to 0.13 V) upon
formation energy and convex hulls (Figures 4a,c). Additionally, increasing the concentration of Li(Na) adatoms. Moreover, the
OCV for full sodiations of Ti2OLi4 and Ti2ONa4 are 0.28 and
0.13 V, respectively, which are rather low and comparable to
the typical anode materials in LIBs and SIBs, such as Mo2C,37
MoS2,49 TiC3,38 and Ti3C250, among others. Therefore, given
the above discussions, the SL Ti2O should be a excellent
candidate as anode material for rechargeable LIBs and SIBs.
The superconductivity of the metallic SL Ti2O was further
investigated. Figure 5a shows the resolved phonon spectra in
terms of the displacement directions of Ti and O atoms, in
agreement with the projected phonon density of states
(PhDOS) (Figure 5b). The out-of-plane modes of Ti atoms
(Ti-z) dominate the low-frequency region (below 200 cm−1).
The mid-frequency region from 200 to 300 cm−1 mainly
consists of in-plane vibrations of Ti atoms. Figure 5c shows

Figure 4. Hull of formation energies for the most stable

configurations of (a) Li- and (c) Na-adsorbed Ti2O monolayer.
The OCV for each (b) Li and (d) Na concentration, respectively.

to estimate the volume effect, the geometries after full

adsorption of Li and Na atoms are checked. The thicknesses
of SL Ti2O host after full adsorption of Li and Na atoms are
2.41 and 1.87 Å for the two-layer Li- and Na-adsorbed
configurations, respectively. Compared with the pristine
monolayer (2.82 Å), the volume of the fully Li (Na) adsorbed
systems increases slightly to 2.73 (7.17) %. Meanwhile, the
bond length of Ti−O has only a small change of ∼1.4% for
adsorbed mixtures. The layered Eave are calculated to be −0.57
and −0.06 eV per atom for the one- and two-layer metal
adsorption. Such a low absorption energy for the two-layer
adatoms indicates a weak adsorption interactions. However,
this value is still smaller than those of Mo2C (−0.01 eV per
atom)37 and Nb2C(−0.02 eV per atom)42 and comparable to Figure 5. (a) The phonon spectra of Ti2O resolved in terms of the
that V2C (−0.06 eV per atom)36 in LIBs. The layered Eave for vibration directions of Ti and O atoms. The orange, pink, red, and
the one- and two-layer Na adatoms are −0.27 and −0.03 eV green hollow circles indicate Ti in-plane, Ti out-of-plane, O in-plane,
per atom. It should be worthy noted that the two-layer Eave is and O out-of-plane modes, respectively. (b) PhDOS for Ti2O. (c)
still smaller than that of typical electrode materials in SIBs, The magnitude of the EPC λqν. (d) The Eliashberg spectral function
such as MoN2 (−0.02 eV per atom),43 Ca2N (−0.003 eV per α2F(ω) and the cumulative frequency-dependent EPC λ(ω).

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that the relatively large strength of the electron−phonon interaction.67 A subset of numerically expensive calculations
coupling (EPC) (labeled by λqv) are related to the soft-modes were performed with an accurate screened exchange hybrid
in the first acoustic branch with a frequency of ∼150 cm−1. density functional by HSE0668 and inclusion of spin−orbit
This soft-mode that stems from the Ti-z vibrations makes a coupling (SOC) terms. The plane-wave cutoff energy of 550
significant contribution to the cumulative frequency-dependent eV and Γ-centered 21 × 21 × 1 k-point mesh using the
EPC function λ(ω). The Eliashberg spectral function α2F Monkhorst−Pack method were adopted in electronic structure
reveals that the two major peaks in the low frequency region of calculations. To avoid the interactions between the nearest-
100−200 cm−1 lead to a rapid increase of the cumulative λ(ω) neighbor unit cells, a vacuum thickness of 20 Å along the z
(Figure 5d), evidencing the jump of the total EPC in this range direction was applied. The geometry optimizations were
and pointing to a medium-coupling superconductor with a λ = carried out with a convergence threshold of 10−5 eV in total
0.72. Based on the McMillian−Allen−Dynes formula,51 the
energy and of 0.01 eV Å−1 in maximum force per each atom.
superconducting transition temperature Tc is evaluated to be
Some data analyses were done with the help of VASPKIT.69
∼9.8 K, higher than or comparable to that of MXene-based
superconductors [Mo2C (3.0 K),10,11 Ti2C (1.3 K)11 and See more details in Supporting Information.
functioned Nb2C (4.5−7.1 K).52] and 2D boride-based
superconductors [B allotrope (6.7 K),53 Mo2B2 (3.9 K),54
W2B2 (7.8 K),55 AlB6 (0.95 K),56 GaB6 (1.7 K), InB6 (7.8
■
*
ASSOCIATED CONTENT
sı Supporting Information
K),57 Li2B7,58 and B2O (10.35 K).59 Besides, the Tc is
The Supporting Information is available free of charge at
associated with screened Coulomb repulsion constant (μ*). As
https://pubs.acs.org/doi/10.1021/acs.jpclett.0c03397.
shown in Figure S12a, the Tc decreases monotonically from
11.4 to 6.3 K upon the increase of μ* from 0.08 to 0.15. The Detail methods; phonon spectrum; AIMD simulations;
superconductivity of Ti2O monolayer when subject to external difference charge density; projected band structures;
strains were also investigated so as to describe the strain effects ELF plot of bulk Ti2O; configurations and phonon
from substrates in the process of chemical deposition. Clearly, spectra for fluorinated, hydrogenated, oxidized and
the tensile strains weaken the soft-mode vibrations of the first hydroxylated SL Ti2O; the most stable configurations
acoustic branch around the M point, thus producing a weaker with different Li/Na concentrations in Ti2OMn(M =
EPC (Figure S12b). On the contrary, the compressive strains Li,Na) (n = 1−4); ELF plots for the Li/Na atoms
would enhance the EPC verified by a much softer mode at the adsorbed Ti2O monolayer; the changes of Tc under the
M point (Figure S12b). The maximum value of Tc of 11.9 K is variable μ*; and variations of phonon spectra, λ, and Tc
achieved at a compressive strain of 2% (Figure S12c). All in all, under biaxial strains (PDF)
this superconductivity in Ti2O MOene enriches the 2D
MXene-based superconductors that are only observed in
Mo2C, Ti2C, and Nb2C materials.10,11,52
In summary, we report a systematically theoretical
■ AUTHOR INFORMATION
Corresponding Author
investigation of a new SL metal-shrouded MOene, namely
2D dititanium oxide Ti2O, in great contrast conventional Liujiang Zhou − Institute of Fundamental and Frontier
MXenes that consists of transition-metal carbides and/or Sciences, University of Electronic Science and Technology of
nitrides. This thermally and dynamically stable MOene is an China, Chengdu 610054, P. R. China; orcid.org/0000-
electride in monolayer and bulk form. Ti2O MOene can be 0001-5814-4486; Email: [email protected]
used as an anode material in lithium and sodium battery Authors
technologies, owing to extremely low diffusion barriers (12.0
Luo Yan − Institute of Fundamental and Frontier Sciences,
meV for LIBs and 6.3 meV for NIBs) and an excellent storage
University of Electronic Science and Technology of China,
capacity (960.23 mAhg−1). The anionic electrons intercalating
Chengdu 610054, P. R. China; orcid.org/0000-0002-
the adsorbed Li/Na atoms and Ti2O monolayer make the
3563-0489
significant contributions to the very fast charge/discharge
Tao Bo − Songshan Lake Materials Laboratory, Dongguan,
process. Moreover, within the Bardeen−Cooper−Schrieffer
Guangdong 523808, China
microscopic theory,60−63 Ti2O is determined to be a intrinsic
Bao-Tian Wang − Spallation Neutron Source Science Center,
superconductor with a transition temperature Tc of 9.8 K. The
Institute of High Energy Physics, Chinese Academy of
superconductivity mainly originates from the presence of soft
Sciences, Dongguan 523803, China; Collaborative
modes in the first acoustic branch and a significant enhance-
Innovation Center of Extreme Optics, Shanxi University,
ment of EPC in the low-frequency region. The Tc could reach
Taiyuan, Shanxi 030006, China; orcid.org/0000-0002-
a maximum value of 11.9 K when subject to a compressive
4032-3344
strain of 2%. These results endow Ti2O MOene with Sergei Tretiak − Theoretical Physics and Chemistry of
multifunctionality, promisingly suitable for future nanodevices Materials, Los Alamos National Laboratory, Los Alamos,
and energy storage technologies and thus call for further New Mexico 87545, United States; Skolkovo Institute of
experimental fabrication and characterization efforts. Science and Technology, Moscow 143026, Russia;
First-principles calculations based on the density functional orcid.org/0000-0001-5547-3647
theory (DFT) calculations were performed according to the
projector augmented wave (PAW) scheme. The exchange and Complete contact information is available at:
correlation contributions were simulated within the generalized https://pubs.acs.org/10.1021/acs.jpclett.0c03397
gradient approximation (GGA)64,65 as formulated by Perdew−
Burke−Ernzerhof (PBE).66 A rapid dispersion-corrected DFT Notes
method (opt88-vdw) was adopted to model the van der Waals The authors declare no competing financial interest.
498 https://dx.doi.org/10.1021/acs.jpclett.0c03397
J. Phys. Chem. Lett. 2021, 12, 494−500
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■
pubs.acs.org/JPCL Letter

ACKNOWLEDGMENTS application as surface-enhanced raman scattering substrate. ACS Nano

2017, 11, 8892−8900.
L.Z. acknowledges the financial support from the University of (18) Liu, F.; Zhou, J.; Wang, S.; Wang, B.; Shen, C.; Wang, L.; Hu,
Electronic Science and Technology of China. This work was Q.; Huang, Q.; Zhou, A. Preparation of high-purity V2C MXene and
performed in part at the Center for Integrated Nanotechnology electrochemical properties as Li-ion batteries. J. Electrochem. Soc.
(CINT), a U.S. Department of Energy and Office of Basic 2017, 164, A709−A713.
Energy Sciences user facility. B.-T.W. acknowledge financial (19) Naguib, M.; Halim, J.; Lu, J.; Cook, K. M.; Hultman, L.;
support from the Natural Science Foundation of China Gogotsi, Y.; Barsoum, M. W. New two-dimensional niobium and
(Grants No. 11675195 and No. 12074381). S.T. acknowledges vanadium carbides as promising materials for Li-ion batteries. J. Am.
support from the Los Alamos National Laboratory (LANL) Chem. Soc. 2013, 135, 15966−15969.
(20) Ma, Y.; Kuc, A.; Heine, T. Single-Layer Tl2O: A metal-
Directed Research and Development funds (LDRD).

■
shrouded 2D semiconductor with high electronic mobility. J. Am.
Chem. Soc. 2017, 139, 11694−11697.
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