The propensity of Li to form irregular and nonplanar electrodeposits has become a fundamental barrier for fabricating Li metal batteries. Here, a planar, dendrite‐free Li metal growth on 2D Ti3C2Tx MXene is reported. Ab initio calculations suggest that Li forms a hexagonal close‐packed (hcp) layer on the surface of Ti3C2Tx via ionic bonding and the lattice confinement. The ionic bonding weakens gradually after a few monolayers, resulting in a nanometers‐thin transition region of hcp‐Li. Above this transition region, the deposition is dominated by plating of body‐centered cubic (bcc) Li via metallic bonding. Formation of a dense and planar Li metal anode with preferential growth along the (110) facet is explained by the lattice matching between Ti3C2Tx and hcp‐Li and then with bcc‐Li, as well as preferred thermodynamic factors including the large dendrite formation energy and small migration barrier for Li. The prepared Li metal anode shows stable cycling in a wide current density range from 0.5 to 10.0 mA cm–2. The LiFePO4‖Li full cell fabricated with this Li metal anode exhibits only 9.5% capacity fading after 500 charge–discharge cycles at 1 C rate.
The structural, phonon, and thermodynamic properties of the ternary carbides Ti2AlC, Ti3AlC, and Ti3AlC2 in the Ti–Al–C system are investigated by using first‐principles calculations in this paper. Phonon dispersion curves and partial density of states have been investigated and revealed the different Ti–C bond characteristics between Ti3AlC and the two other compounds. The Gibbs energy, entropy, heat capacity, and thermal expansion coefficient of the three compounds are predicted by means of the quasi‐harmonic approximation. Furthermore, the thermal electronic contribution has been included in the thermodynamic properties. The obtained results of this study are in good agreement with the available experimental data.
The geometries, electronic structures and bonding of early actinide-noble gas complexes are studied computationally by density functional and wavefunction theory methods, and by ab initio molecular dynamics. AcHe(18)3+ is confirmed...
The electronic properties of TiO 2 -terminated BaTiO 3 (001) surface subjected to biaxial strain have been studied using first-principles calculations based on density functional theory. The Ti ions are always inward shifted either at compressive or tension strains, while the inward shift of the Ba ions occurs only for high compressive strain, implying an enhanced electric dipole moment in the case of high compressive strain. In particular, an insulator-metal transition is predicted at a compressive biaxial strain of 0.0475. These changes present a very interesting possibility for engineering the electronic properties of ferroelectric BaTiO 3 (001) surface.
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