Least Squares Refinement of the Structure of Mo17O47.

Kihlborg, L. H. E.; Rasmussen, S. E.; Hirvisalo, E. L.; Munch‐Petersen, Jon

doi:10.3891/acta.chem.scand.17-1485

Cited by 66 publications

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“…The nucleophilicity of oxygen sites, expressed as Mulliken charges, scales with their coordination number. Experimental results: bulk structure of MoO 3 , orthorhombic system, Pbnm, space group (#62), a = 3.963 Å , b = 13.855 Å , c = 3.696 Å , a = b = c = 90 o [33] Transformation of bulk MoO 3…”

Section: Resultsmentioning

confidence: 99%

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DFT investigation of molybdenum (oxo)carbide formation from MoO3

2012

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The present paper summarizes theoretical investigations of geometry and electronic structure of (oxo)carbide, whose formation is modeled by systematic replacement of lattice oxygen atoms in MoO 3 by carbon atoms or by CH 2 groups. Both, in bulk and in the small surface cluster, the formation of molybdenum (oxo)carbide is accompanied by by-products observed in experiment, namely C 2 species and CO. The present theoretical studies reveal that these are formed without reaction barrier, even though in bulk the atom mobility is limited. The thermodynamic considerations based on the obtained DFT results indicate that the process of MoO 3 reduction to yield (oxo)carbides is endoenergetic and there is no synergy between the amount of carbon already introduced to the system and the energetic cost of replacing oxygen atoms by CH 2 .

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Section: Resultsmentioning

confidence: 99%

“…The initial cluster (shown in Fig. 1b), containing two molybdenum octahedrons, is cut out of the lattice structure of MoO 3 [33]. The terminal oxygen atoms are saturated by hydrogen atoms, according to the procedure described elsewhere [19,34].…”

Section: Methodsmentioning

confidence: 99%

DFT investigation of molybdenum (oxo)carbide formation from MoO3

2012

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“…A new crystalline phase started appearing at temperatures above 360 • C and it reached complete formation at 430 • C, which corresponded to the final residue of the thermal decomposition. At this point, the pattern was defined enough for being identified as a mixture of the orthorhombic Pbnm MoO 3 [44] and the triclinic P-1 phase of CuMoO 4 [45] in an approximate 6:2 ratio. it reached complete formation at 430 °C, which corresponded to the final residue of the thermal decomposition.…”

Section: Thermostructural Analysismentioning

confidence: 99%

A Robust Framework Based on Polymeric Octamolybdate Anions and Copper(II) Complexes of Tetradentate N-donor Ligands

et al. 2018

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“…The geometry was fully optimized and the resulting lattice parameters and band gaps are compared with experimental values in ∆ is the deviation from experimental values. 16,39 T → 0 K, ZPEC is the lattice parameters corrected for thermal expansion and zero point anharmonic expansion. 40 In addition, the experimental lattice parameters with thermal expansion and zero point anharmonic expansion corrected to 0 K as calculated in Ref.…”

Section: Computational Detailsmentioning

confidence: 99%

A van der Waals Density Functional Study of MoO₃ and Its Oxygen Vacancies

et al. 2016

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The electronic structure of layered molybdenum trioxide MoO 3 is highly sensitive to changes in oxygen stoichiometry as Mo 6+ has an empty 4d shell. Applications of MoO 3 are responsive to small changes in vacancy concentration, with some functions relying on a narrow window of oxygen non-stoichiometry. Difficulties in analyzing the energetics of oxygen vacancies by computational methods stem from the inability to accurately model the layered structure of MoO 3 . One unit cell parameter is governed by long range forces across the structural gaps and these dispersed interactions are not well described by conventional density functional theory (DFT) methods. With the exchange functional vdW-DF2 we accurately model the structure, in good agreement with experimental data. This basis allows exploration of the effect of oxygen non-stoichiometry on the electronic structure and properties of the oxygen deficient material.The layered structure efficiently screens the structural perturbations caused by oxygen vacancies.The enthalpies of formation are calculated for oxygen vacancies at the three symmetry inequivalent oxygen sites. The oxygen deficiency in MoO 3 gives rise to Mo 4d gap states with energy levels dependent on the type of oxygen vacancy.

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Least Squares Refinement of the Structure of Mo17O47.

Cited by 66 publications

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DFT investigation of molybdenum (oxo)carbide formation from MoO3

DFT investigation of molybdenum (oxo)carbide formation from MoO3

A Robust Framework Based on Polymeric Octamolybdate Anions and Copper(II) Complexes of Tetradentate N-donor Ligands

A van der Waals Density Functional Study of MoO₃ and Its Oxygen Vacancies

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Least Squares Refinement of the Structure of Mo17O47.

Cited by 66 publications

References 0 publications

DFT investigation of molybdenum (oxo)carbide formation from MoO3

DFT investigation of molybdenum (oxo)carbide formation from MoO3

A Robust Framework Based on Polymeric Octamolybdate Anions and Copper(II) Complexes of Tetradentate N-donor Ligands

A van der Waals Density Functional Study of MoO3 and Its Oxygen Vacancies

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A van der Waals Density Functional Study of MoO₃ and Its Oxygen Vacancies