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Ultrathin Carbon Deficient Molybdenum Carbide (α-MoC1–x) Enables High-Rate Mg-Ion-based Energy Storage

“…26 The diffraction pattern of laser-ablated ultrathin α-MoC 1−x fits the XRD pattern of MoC 0.66 from the ICSD database, 27 while the lattice constant of a body-centered cubic MoC 1−x derived from the diffraction pattern of 4.27 Å also fits the simulated lattice constant of MoC 0.66 . 28 We used a substoichiometric superlattice Mo 12 C 8 with partial occupancy of C to construct the carbon defects. To identify the atomic configurations with the lowest energy for our calculations, we generated 1000 structures by randomizing the disordered occupancies using electrostatic Ewald energy.…”

“…Theoretical simulation is performed to elucidate the origin of the atomistic diffusion mechanism of Mg 2+ -ions migration in carbon-deficient α-MoC 1– x . The diffraction pattern of laser-ablated ultrathin α-MoC 1– x fits the XRD pattern of MoC 0.66 from the ICSD database, while the lattice constant of a body-centered cubic MoC 1– x derived from the diffraction pattern of 4.27 Å also fits the simulated lattice constant of MoC 0.66 . We used a substoichiometric superlattice Mo 12 C 8 with partial occupancy of C to construct the carbon defects.…”

Titanium nanocarbides: Synthesis and modeling

“…with various compositions (with variable M/C contents) have been synthesized. Their stability, structure, charge states, dissociation processes, chemical activity (e.g., in reactions with halogen-containing, p-bonded, and polar molecules) and a series of other characteristics have been studied in a fair amount of detail (see the reviews [11,17,[20][21][22][23][24][25][26]). Significant advances were made in the study of the structural forms, the energy factors of stability, and the nature of the interatomic interactions in metcars by modern quantum-chemical methods [26][27][28][29][30][31][32][33].…”

“…The vacancy ordering effect for nonstoichiometric TiC x is well-known; at least 11 ordered phases were found in the homogeneity region of TiC x [11]. In addition, many substitution solid solutions with variable contents of the different types of atoms at the lattice points of the basic phase are formed on the basis of TiC (e.g., titanium carbonitrides, oxycarbides, and oxycarbonitrides [1][2][3][4][5][6] or the so-called triple carbides Ti x M y C z , where M represents d and f metals [17]). Interstitial solid solutions in which the impurity atoms are located in the interstices of the carbide lattice (titanium hydridocarbides) are also known [1][2][3][4][5][6].…”

Structural, electronic, and magnetic properties of tungsten oxycarbides WC1–xOx and WO3–xCx from first principles calculations

“…For example, the substitution of the sp ions by others sp ions in the tungsten-based binary phases leads to the formation of ternary solid solutions (SSs) such as tungsten carbonitrides WC 1-x N x [10], tungsten oxynitrides WN 1-x O x [11], etc. But, unlike a broad family of well-studied related SSs based on carbides, nitrides, or oxides of d metals of III-V groups [1][2][3][4][12][13][14], the data about the structural, cohesive, and electronic properties of tungsten-based SSs (excepting WC 1-x N x [15,16]) are hitherto absent.…”