Periodic density functional study of Co3O4 surfaces

Montoya, Alejandro; Haynes, Brian S.

doi:10.1016/j.cplett.2010.12.015

Cited by 79 publications

(98 citation statements)

References 42 publications

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“…The side and top views of the optimized Co 3 O 4 (001) and (111) surfaces are shown in Figures S9 and S10, respectively. These optimized geometric structures agree well with the previous reports on the surface atoms arrangement of the Co 3 O 4 nanocrystals with different crystal planes104749.…”

Section: Methodssupporting

confidence: 91%

“…The optimized lattice constant (a 0 ) of the bulk Co 3 O 4 is 8.12 Å, which is close to the experimental value (8.08 Å)47. The bulk Co 3 O 4 shows antiferromagnetic properties.…”

Section: Methodssupporting

confidence: 82%

“…A 2 × 2 × 1 Monkhorst-Pack k-point was used to sample the surface Brillouin zone. Because Co 3 O 4 is a strongly correlated antiferromagnet and Pb ion is one of HMIs, we also performed test DFT + U4546 (U = 3.3 eV and J = 0 eV according to previous reports47) calculations as well as PBE calculations with relativistic corrections48 to Pb. As shown in Table S1, we can confirm that our PBE results are qualitatively correct.…”

Section: Methodsmentioning

confidence: 99%

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Facet-dependent electrochemical properties of Co3O4 nanocrystals toward heavy metal ions

Meng

Luo

et al. 2013

Sci Rep

113

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We revealed an interesting facet-dependent electrochemical behavior toward heavy metal ions (HMIs) based on their adsorption behaviors. The (111) facet of Co3O4 nanoplates has better electrochemical sensing performance than that of the (001) facet of Co3O4 nanocubes. Adsorption measurements and density-functional theory (DFT) calculations reveals that adsorption of HMIs is responsible for the difference of electrochemical properties. Our combined experimental and theoretical studies provide a solid hint to explain the mechanism of electrochemical detection of HMIs using nanoscale metal oxides. Furthermore, this study not only suggests a promising new strategy for designing high performance electrochemical sensing interface through the selective synthesis of nanoscale materials exposed with different well-defined facets, but also provides a deep understanding for a more sensitive and selective electroanalysis at nanomaterials modified electrodes.

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Section: Methodssupporting

confidence: 91%

“…The optimized lattice constant (a 0 ) of the bulk Co 3 O 4 is 8.12 Å, which is close to the experimental value (8.08 Å)47. The bulk Co 3 O 4 shows antiferromagnetic properties.…”

Section: Methodssupporting

confidence: 82%

Section: Methodsmentioning

confidence: 99%

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Facet-dependent electrochemical properties of Co3O4 nanocrystals toward heavy metal ions

Meng

Luo

et al. 2013

Sci Rep

113

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“…In particular, oxygen interstitials and vacancies can cause deep level charge states, which appear in the forbidden gap of Co 3 O 4 , promoting the recombination of photogenerated carriers and limiting the diffusion length . These issues need to be addressed to improve the carrier transport property and optoelectronic processes and improve photovoltaic performance …”

Section: Resultsmentioning

confidence: 99%

Rapid Thermal Treatment of Reactive Sputtering Grown Nanocrystalline Co₃ O₄ for Enhanced All-Oxide Photovoltaics

Patel

Park

Kim

2018

Phys. Status Solidi A

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All‐oxide photovoltaics are important eco‐energy systems because the metal oxide materials are non‐toxic, easy to fabricate, earth abundant, and chemically stable. The authors report on spinel Co3O4‐based all‐oxide photovoltaics and their performance enhancement via post‐rapid thermal processing (RTP). Preferentially oriented nanocrystalline Co3O4 film with a dual band gap (Eg) is grown by reactive sputtering of Co, which exhibits degenerate semiconductor properties due to native oxygen vacancies. The authors find that RTP treatment effectively overcomes the native defects in the Co3O4, and enables the free carrier concentration to be tuned over a wide range (1017–1020 cm−3). It also efficiently enhances hole mobility by 50 times, without affecting the Eg values. A semitransparent Co3O4 device with an optimally thick TiO2 layer exhibits enhancements in VOC, from 0.42 to 0.7 V, JSC from 0.88 to 3.47 mA cm−2, and efficiency from 0.1 to 0.6% when treated by RTP at 550 °C. Following RTP, a pristine device exhibits enhanced photovoltaic performance due to synergetic optical and electrical properties. These results confirm the benefits of post‐thermal treatment for enhancing all‐oxide photovoltaic performance, and tuning the optoelectronic properties of metal oxides.

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“…of Co and Fe in their oxides using effective U−J values of 3.30 and 3.61 eV [48,49], respectively. The on-site charge transfer was evaluated by the Bader charge analysis [50].…”

Section: Hubbard-u Correction Was Applied For Better Description Of Tmentioning

confidence: 99%

N-doped graphitic carbon materials hybridized with transition metals (compounds) for hydrogen evolution reaction: Understanding the synergistic effect from atomistic level

Pei

Zhao

Bai

2018

Carbon

106

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The hybrid nanostructures of nitrogen doped carbon materials and nonprecious transition metals are among the most promising electrocatalysts to replace noble metal catalysts for renewable energy applications. However, the fundamental principles governing the catalytic activity of such hybrid materials remain elusive. Herein, we systematically explore the electrocatalytic properties of transition metals, transition metal oxides and carbides substrates covered by nitrogen-doped graphitic sheets for hydrogen evolution reaction (HER). Our first-principles calculations show that the graphitic sheet is prominently activated by the nitrogen doping and the coordinate bond with metal (compound) substrate through intralayer and interlayer charge transfer. Such hybrid materials can provide optimal binding capability for HER catalysis with Tafel barrier down to 1.0 eV. The HER activity can be correlated to the C p z band center, which is in turn governed by the electronic coupling strength between the graphitic sheet and metal substrate, thus paving a way to rational design of graphitic carbon/transition metal hybrid electrocatalysts of high performance.

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Periodic density functional study of Co3O4 surfaces

Cited by 79 publications

References 42 publications

Facet-dependent electrochemical properties of Co3O4 nanocrystals toward heavy metal ions

Facet-dependent electrochemical properties of Co3O4 nanocrystals toward heavy metal ions

Rapid Thermal Treatment of Reactive Sputtering Grown Nanocrystalline Co₃ O₄ for Enhanced All-Oxide Photovoltaics

N-doped graphitic carbon materials hybridized with transition metals (compounds) for hydrogen evolution reaction: Understanding the synergistic effect from atomistic level

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Periodic density functional study of Co3O4 surfaces

Cited by 79 publications

References 42 publications

Facet-dependent electrochemical properties of Co3O4 nanocrystals toward heavy metal ions

Facet-dependent electrochemical properties of Co3O4 nanocrystals toward heavy metal ions

Rapid Thermal Treatment of Reactive Sputtering Grown Nanocrystalline Co3 O4 for Enhanced All-Oxide Photovoltaics

N-doped graphitic carbon materials hybridized with transition metals (compounds) for hydrogen evolution reaction: Understanding the synergistic effect from atomistic level

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Rapid Thermal Treatment of Reactive Sputtering Grown Nanocrystalline Co₃ O₄ for Enhanced All-Oxide Photovoltaics