Cobalt (II) oxide and nickel (II) oxide alloys as potential intermediate-band semiconductors: A theoretical study

Alidoust, Nima; Lessio, Martina; Carter, Emily A.

doi:10.1063/1.4939286

Cited by 28 publications

(38 citation statements)

References 43 publications

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“…25 For the exchange-correlation functional, we tested both the local density approximation (LDA) 26 and the generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE). 27 We found that LDA describes the electronic structure of CoO as a semiconductor better than GGA-PBE, in agreement with previous studies 28 and results reported here are from LDA calculations only. In order to account for the on-site repulsion between d electrons, DFT+U within Dudarev's approach was adopted with U-J parameter values of 4 and 7 for Co and Ni, respectively.…”

Section: Theoretical Calculationssupporting

confidence: 92%

Boosting photochemical activity by Ni doping of mesoporous CoO nanoparticle assemblies

Velegraki

Vamvasakis

Papadas

et al. 2019

Inorg. Chem. Front.

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Section: Theoretical Calculationssupporting

confidence: 92%

Boosting photochemical activity by Ni doping of mesoporous CoO nanoparticle assemblies

Velegraki

Vamvasakis

Papadas

et al. 2019

Inorg. Chem. Front.

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“…to test the transferability of SCAN+UMn calculations. Also, previous work 25,26,92 has demonstrated the relative insensitivity in energy and band-gap trends for variations of ±0.5 eV in the magnitude of U used. The text annotations in each panel of Figure 3, along the dashed lines, indicate the ideal U value that minimizes the absolute error between SCAN+U and experimental enthalpies for the corresponding oxidation reaction.…”

Section: Formation Energies Of Main Group Oxidesmentioning

confidence: 90%

Evaluating transition metal oxides within DFT-SCAN and SCAN+U frameworks for solar thermochemical applications

Gautam

Carter

2018

Phys. Rev. Materials

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122

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Using the strongly constrained and appropriately normed (SCAN) and SCAN+U approximations for describing electron exchange-correlation (XC) within density functional theory, we investigate the oxidation energetics, lattice constants, and electronic structure of binary Ce-, Mn-, and Fe-oxides, which are crucial ingredients for generating renewable fuels using two-step, oxide-based, solar thermochemical reactors. Unlike other common XC functionals, we find that SCAN does not over-bind the O2 molecule, based on direct calculations of its bond energy and robust agreement between calculated formation enthalpies of main group oxides versus experiments. However, in the case of transition-metal oxides (TMOs), SCAN systematically overestimates (i.e., yields too negative) oxidation enthalpies due to remaining self-interaction errors in the description of their ground-state electronic structure. Adding a Hubbard U term to the transition-metal centers, where the magnitude of U is determined from experimental oxidation enthalpies, significantly improves the qualitative agreement and marginally improves the quantitative agreement of SCAN+U-calculated electronic structure and lattice parameters, respectively, with experiments. Importantly, SCAN predicts the wrong ground-state structure for a few oxides, namely, Ce2O3, Mn2O3, and Fe3O4, while SCAN+U predicts the right polymorph for all systems considered in this work. Hence, the SCAN+U framework, with an appropriately determined U, will be required to accurately describe ground-state properties and yield qualitatively consistent electronic properties for most transitionmetal and rare earth oxides.

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“…A plane wave cutoff energy of 520 eV was applied in our calculations. Due to insufficient consideration of the on-site Columbic repulsion, between Co d electrons, the GGA + U approach was used with U−J = 4.0 for the Co atoms 54,55 .…”

Section: Methodsmentioning

confidence: 99%

Missing-linker metal-organic frameworks for oxygen evolution reaction

Xue¹,

et al. 2019

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Metal-organic frameworks (MOFs) have been recognized as compelling platforms for the development of miscellaneous applications because of their structural diversity and functional tunability. Here, we propose that the electrocatalytic properties could be well modified by incorporating missing linkers into the MOF. Theoretical calculations suggest the electronic structure of MOFs can be tuned by introducing missing linkers, which improves oxygen evolution reaction (OER) performance of the MOF. Inspired by these aspects, we introduced various missing linkers into a layered-pillared MOF Co2(OH)2(C8H4O4) (termed as CoBDC) to prepare missing-linker MOFs. Transmission electron microscope and synchrotron X-ray measurements confirmed that the missing linkers in the MOF could be introduced and well controlled by our strategy. The self-supported MOF nanoarrays with missing linkers of carboxyferrocene exhibit excellent OER performance with ultralow overpotential of 241 mV at 100 mA cm−2. This work opens a new prospect to develop efficient MOF-based electrocatalysts by introducing missing linkers.

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Cobalt (II) oxide and nickel (II) oxide alloys as potential intermediate-band semiconductors: A theoretical study

Cited by 28 publications

References 43 publications

Boosting photochemical activity by Ni doping of mesoporous CoO nanoparticle assemblies

Boosting photochemical activity by Ni doping of mesoporous CoO nanoparticle assemblies

Evaluating transition metal oxides within DFT-SCAN and SCAN+U frameworks for solar thermochemical applications

Missing-linker metal-organic frameworks for oxygen evolution reaction

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