First-principles study on the magnetism and electronic structure in 3d transition metal (X=Sc, V, Cr, Mn, Fe, Ni, Cu) doped CoO

Liu, R.X.; Wang, X.C.; Chen, G.F.; Bin, Yang

doi:10.1016/j.physe.2015.11.022

Cited by 8 publications

(4 citation statements)

References 32 publications

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“…Despite extensive studies in nanoparticles and thin films, the magnetic properties of wurtzite‐CoO remain rather controversial. From a theoretical point of view, most studies agree that wurtzite‐CoO is antiferromagnetic, although different, collinear and noncollinear, structures have been proposed in simulations for pure CoO, doped wurtzite‐CoO or wurtzite‐CoO thin films . Additionally, it has been shown that surface effects and bulk defects (e.g., vacancies) may lead to uncompensated spins resulting in a ferromagnetic‐like response .…”

Section: Introductionsupporting

confidence: 90%

“…The antiferromagnetic order obtained for both wurtzite‐CoO and zinc blende‐CoO is consistent with the theoretical predictions, although for wurtzite‐CoO the magnetic order is far more complex than theoretically proposed. Interestingly, the results on wurtzite‐CoO are also consistent with single crystalline wurtzite Zn 1− x Co x O films with large Co contents ( x = 0.6), which show an antiferromagnetic order with uncompensated spins …”

Section: Resultsmentioning

confidence: 99%

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Unravelling the Elusive Antiferromagnetic Order in Wurtzite and Zinc Blende CoO Polymorph Nanoparticles

Roca

Golosovsky

Winkler

et al. 2018

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Although cubic rock salt-CoO has been extensively studied, the magnetic properties of the main nanoscale CoO polymorphs (hexagonal wurtzite and cubic zinc blende structures) are rather poorly understood. Here, a detailed magnetic and neutron diffraction study on zinc blende and wurtzite CoO nanoparticles is presented. The zinc blende-CoO phase is antiferromagnetic with a 3rd type structure in a face-centered cubic lattice and a Néel temperature of T (zinc-blende) ≈225 K. Wurtzite-CoO also presents an antiferromagnetic order, T (wurtzite) ≈109 K, although much more complex, with a 2nd type order along the c-axis but an incommensurate order along the y-axis. Importantly, the overall magnetic properties are overwhelmed by the uncompensated spins, which confer the system a ferromagnetic-like behavior even at room temperature.

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Section: Introductionsupporting

confidence: 90%

Section: Resultsmentioning

confidence: 99%

Unravelling the Elusive Antiferromagnetic Order in Wurtzite and Zinc Blende CoO Polymorph Nanoparticles

Roca

Golosovsky

Winkler

et al. 2018

Small

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“…A theoretical investigation suggested that cation vacancy in CoO can alter its nature from being antiferromagnetic insulator to ferromagnetic semiconductor [45]. The effect of transition metal doping and oxygen vacancy on magnetism and electronic structure of CoO is also well studied [58][59][60][61]. V Co location dependent HM, was also reported in CoO wurtzite phase [62].…”

Section: Introductionmentioning

confidence: 99%

Defect driven spin state transition and the existence of half-metallicity in CoO

Negi

Datta

Rusz

2019

J. Phys.: Condens. Matter

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We unveil the native defect induced high spin to low spin state transition in and half-metallicity in CoO. First principles calculations unravel that, defect density holds a key role in dictating the spin-state transition in ion in CoO, and introducing the half-metallicity. Charge transfer in the vicinity of vacancy plane favors the stabilization and coexistence of bivalent and trivalent ion in CoO. We propose that defect engineering could serve as a route to design the half metallicity in transition metal mono-oxides.

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“…This method could introduce heteroatom into the crystal structure of main phase, in which the discrepancy of atomic radius led to the formation of lattice distortion and defects, affecting the motion state of electrons and holes, or changing the band structure of main phase, thus affecting the VOCs oxidation activity. [44] to promote the activation of oxygen species, thus obtaining excellent catalytic performance of CO oxidation. [45] Giroir-Fendler et al prepared a series of Zr-doped Co 3 O 4 catalysts by citrate sol-gel method for the propane catalytic oxidation.…”

Section: Doped Cobalt-based Catalystsmentioning

confidence: 99%

Co₃O₄‐Based Catalysts for the Low‐Temperature Catalytic Oxidation of VOCs

Xiao,

Zhao,

et al. 2024

ChemCatChem

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Volatile organic compounds (VOCs) are a significant source of environmental pollution, posing threats to human safety. With growing concerns about environmental degradation, catalytic oxidation technology emerges as a paramount and widely adopted approach for VOCs elimination, renowned for its operational simplicity, energy efficiency, and environmental friendliness. As a representative transition metal catalyst, cobalt‐based catalysts have garnered widespread use in VOCs catalytic oxidation due to their costeffectiveness, versatility, and distinctive physicochemical properties. This paper provides a detailed exposition of the construction strategies and structure‐activity relationship of Co3O4‐based catalysts in VOCs oxidation reaction, encompassing both monometallic Co3O4 and multimetallic cobalt‐based catalysts. Furthermore, it offers a comprehensive summary and discussion of the latest research progress concerning Co3O4‐based catalysts in practical applications. Concluding with a meticulous analysis, the paper addresses the technical challenges inherent in developing Co3O4‐based catalysts for VOCs degradation. Additionally, it proposes research directions aimed at overcoming these challenges, contributing to the ongoing discourse on environmental sustainability.

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First-principles study on the magnetism and electronic structure in 3d transition metal (X=Sc, V, Cr, Mn, Fe, Ni, Cu) doped CoO

Cited by 8 publications

References 32 publications

Unravelling the Elusive Antiferromagnetic Order in Wurtzite and Zinc Blende CoO Polymorph Nanoparticles

Unravelling the Elusive Antiferromagnetic Order in Wurtzite and Zinc Blende CoO Polymorph Nanoparticles

Defect driven spin state transition and the existence of half-metallicity in CoO

Co₃O₄‐Based Catalysts for the Low‐Temperature Catalytic Oxidation of VOCs

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First-principles study on the magnetism and electronic structure in 3d transition metal (X=Sc, V, Cr, Mn, Fe, Ni, Cu) doped CoO

Cited by 8 publications

References 32 publications

Unravelling the Elusive Antiferromagnetic Order in Wurtzite and Zinc Blende CoO Polymorph Nanoparticles

Unravelling the Elusive Antiferromagnetic Order in Wurtzite and Zinc Blende CoO Polymorph Nanoparticles

Defect driven spin state transition and the existence of half-metallicity in CoO

Co3O4‐Based Catalysts for the Low‐Temperature Catalytic Oxidation of VOCs

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Product

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Co₃O₄‐Based Catalysts for the Low‐Temperature Catalytic Oxidation of VOCs