A first-principles study on new high-pressure metastable polymorphs of MoO2

Becker, Nils B.; Dronskowski, Richard

doi:10.1016/j.jssc.2016.03.002

Cited by 18 publications

(18 citation statements)

References 43 publications

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“…Simulated diffraction patterns indicate that a very good instrumental resolution is necessary to distinguish between monoclinic and tetragonal rutile variants. 8 Additionally, it was proposed that a distorted rutile type, crystallizing in space group I41md, was the actual product in both reported cases. According to quantum-chemical computation, this variant is ca.…”

Section: Introductionmentioning

confidence: 95%

“…Predicted by calculations, a metastable high-pressure polymorph with an orthorhombic rutile variant should be formed at around 25 GPa. 8 A monoclinic high-pressure polymorph of MoO3 has been prepared using pressures greater than 6 GPa and temperatures greater than 973 K. 30 In the present work, we report on synthesis and characterization of a new high-pressure polymorph of molybdenum dioxide.…”

Section: Introductionmentioning

confidence: 98%

“…7 kJ·mol -1 less stable than the monoclinic form of the dioxide. 8 Other theoretical studies regarding α-MoO2 cover a wide range of various aspects. 5,[9][10][11][12][13] It can be found in the mineral tugarinovite (named after the geochemist Alexsey Ivanovich Tugarinov) 14 and shows a metal-like electric conductivity being unusual for transition-metal oxides.…”

Section: Introductionmentioning

confidence: 99%

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HP-MoO₂: A High-Pressure Polymorph of Molybdenum Dioxide

et al. 2017

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High-pressure molybdenum dioxide (HP-MoO2) was synthesized using a multi-anvil press at 18 GPa and 1073 K, as motivated by previous first-principles calculations. The crystal structure was determined by single-crystal X-ray diffraction. The new polymorph crystallizes isotypically to HP-WO2 in the orthorhombic crystal system in space group Pnma and was found to be diamagnetic. Theoretical investigations using structure optimization at density-functional theory (DFT) level indicate a transition pressure of 5 GPa at 0 K and identify the new compound as slightly metastable at ambient pressure with respect to the thermodynamically stable monoclinic MoO2 (α-MoO2; ΔEm = 2.2 kJ·mol -1 ).

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Section: Introductionmentioning

confidence: 95%

Section: Introductionmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

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HP-MoO₂: A High-Pressure Polymorph of Molybdenum Dioxide

et al. 2017

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“…Due to their low cost and good electronic conductivity, MoO 2 can also constitute a good electrochemical capacitors and electrode materials for lithium-ion batteries (LIBs) [9][10][11][12][13][14][15][16][17]. Molybdenum dioxide exists in various polymorphic forms which depend on thermodynamic conditions: hexagonal phase (P63/mmc), tetragonal phase (P42/mnm), and monoclinic phase (P2 1 /n) [18][19][20].…”

Section: Introductionmentioning

confidence: 99%

Controlled Hydrothermal Synthesis of Nano-MoO2 as Anode for Lithium Ion Battery

Moulahi¹

2020

IJST

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Objectives/methods: Nano-MoO 2 , with different allotropic forms is synthesized through a reduction reaction of molybdenum trioxide in aqueous solutions using ethylene glycol. The structure and morphology characterizations are carried out by XRD, SEM, and Raman. The XRD and SEM data indicate the as-prepared samples present a single and homogeneous phase MoO 2 with monocline symmetry. Findings/application: The optical properties of the as-synthesized samples are investigated by photoluminescence. Cyclic voltammetric characterization of MoO 2 films has revealed reversible redox behavior with charge-discharge cycling which corresponds to the reversible lithium intercalation/deintercalation. The electrochemical properties study of the MoO 2 has showed that the monoclinic MoO 2 has a good stability and a nice reversibility, an indicator that the molybdenum dioxide is most suitable for application in lithium-ion batteries (LIBs).

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“…Molybdenum oxides are well known; nevertheless, they continue to receive extensive attention because of their great stoichiometric and physical properties variety [1][2][3][4][5][6]. The ideal molybdenum dioxide is monoclinic, weakly paramagnetic, and displays a conventional metallic behavior [7,8].…”

Section: Introductionmentioning

confidence: 99%

Evidence of phase transitions in MoO2 single crystals

Alves

Oliveira

Lima

et al. 2017

Journal of Alloys and Compounds

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In this work, structural and physical properties are revisited in the MoO 2 compound. MoO 2 single crystals have been prepared by chemical vapor transport technique and characterized by X-ray diffraction, neutron diffraction, high-resolution thermal expansion, electrical resistance measurements, and heat capacity. Electrical resistivity, heat capacity, and thermal expansion measurements show two clear features which are related to a phase transitions on the MoO 2 compound. These results suggest that an electronic-type transition occurs near 220 K and a structural transition at ~ 267 K.

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A first-principles study on new high-pressure metastable polymorphs of MoO2

Cited by 18 publications

References 43 publications

HP-MoO₂: A High-Pressure Polymorph of Molybdenum Dioxide

HP-MoO₂: A High-Pressure Polymorph of Molybdenum Dioxide

Controlled Hydrothermal Synthesis of Nano-MoO2 as Anode for Lithium Ion Battery

Evidence of phase transitions in MoO2 single crystals

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A first-principles study on new high-pressure metastable polymorphs of MoO2

Cited by 18 publications

References 43 publications

HP-MoO2: A High-Pressure Polymorph of Molybdenum Dioxide

HP-MoO2: A High-Pressure Polymorph of Molybdenum Dioxide

Controlled Hydrothermal Synthesis of Nano-MoO2 as Anode for Lithium Ion Battery

Evidence of phase transitions in MoO2 single crystals

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Product

Resources

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HP-MoO₂: A High-Pressure Polymorph of Molybdenum Dioxide

HP-MoO₂: A High-Pressure Polymorph of Molybdenum Dioxide