Surfaces and morphologies of covellite (CuS) nanoparticles by means of ab initio atomistic thermodynamics

Morales‐García, Ángel; He, Junjie; Soares, Antônio Lenito; Duarte, Hélio A.

doi:10.1039/c7ce00203c

Cited by 44 publications

(24 citation statements)

References 41 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The optimized cell parameters for CuS bulk were a = 3.782 Å and c = 16.290 Å, i.e. in excellent agreement with the experiment (a = 3.794 Å and c = 16.341 Å) [100] and previous ab initio studies (a = 3.791 Å and c = 16.400 Å) [76]. Geometries of the relaxed CuS bulk, CuS(001) surface, NH2-MIL-110(Cr), and NH2-MIL-101(Cr)@CuS(001) nanohybrid photocatalysts used in our calculations are shown in Fig.…”

Section: Results From Dft Calculationssupporting

confidence: 80%

“…To compute the acceptable bandgap energy con-sistent with the experiment, the PBE0 [74] hybrid functional was employed, which is implemented in the VASP code, as the literature has already shown that this functional predicts more accurate band gaps for Metal-Organic Frameworks (MOFs) [75]. Since the most stable surface of CuS nanoparticles is the CuS(001) with Cu/S termination, which is the dominant surface observed on hexagonal-shaped CuS nanoparticles [76], we have investigated the interaction of the CuS (1) surface with NH2-MIL-110(Cr). Brillouin zone integrals were approximated using the Monkhorst-Pack [77] scheme with the k-point density grid of 11 × 11 × 1 for the structural and density of state (DOS) calculations.…”

Section: Density Functional Theory (Dft) Methodologymentioning

confidence: 99%

See 1 more Smart Citation

Amino-functionalized MIL-101(Cr) photodegradation enhancement by sulfur-enriched copper sulfide nanoparticles: An experimental and DFT study

Abdpour

Kowsari

Bazri

et al. 2020

Journal of Molecular Liquids

View full text Add to dashboard Cite

In the present work, a direct Z-scheme composite photocatalyst, NH2-MIL-101(Cr)@CuS, with high photodegradation efficiency of Rhodamine B (RhB) degradation in the visible light spectrum, is fabricated through a solvothermal method. It was found that the NH2-MIL-101(Cr)@CuS composite with an appropriate amount of NH2-MIL-101(Cr) exhibited high catalytic performance in the RhB photodegradation. The photocur-rent density and results from the electrochemical impedance spectroscopy (EIS) analysis confirm the promoted photocatalytic activity of the NH2-MIL-101(Cr)@CuS composite compared to the pristine MIL-101(Cr) and CuS nanoparticles, which were supported by the electron lifetime (τn) calculations for the samples. The trapping ex-periments and Mott-Schottky analysis revealed that the superoxide radicals (•O − 2) played an essential role in the photodegradation of RhB and the promoted photocatalytic activity contributed to a direct Z-scheme mechanism between CuS and NH2-MIL-101(Cr). Stability study also shows acceptable results during photocatalytic reaction. Furthermore, Density Functional Theory (DFT) calculations were performed to gain a better understanding of the electronic properties of the NH2-MIL-101(Cr)@CuS nanocomposite. The calculated band structures showed that the nanocomposite has a higher photocatalytic efficiency in the visible region compared to the pristine MIL-101 (Cr) and CuS. The calculated band gap of both the semiconductors and the hybrid nanocomposite confirms the experimental results.

show abstract

Section: Results From Dft Calculationssupporting

confidence: 80%

Section: Density Functional Theory (Dft) Methodologymentioning

confidence: 99%

Amino-functionalized MIL-101(Cr) photodegradation enhancement by sulfur-enriched copper sulfide nanoparticles: An experimental and DFT study

Abdpour

Kowsari

Bazri

et al. 2020

Journal of Molecular Liquids

View full text Add to dashboard Cite

show abstract

“…The surface free energy related with the experimental conditions can make it accessible to investigate the morphology evolution on the basis of the Wulff construction . The surface energy

γ_{Co (h k l)}^{0}

for a clean Co( hkl ) surface is defined as the energy per unit area required for forming the surface relative to the bulk using the following equation:

true γ_{Co (h k l)}^{0} = [E_{Co (h k l)} - n_{Co} E_{Co (b u l k)}] (/) 2 A

…”

Section: Methodsmentioning

confidence: 99%

Morphology Evolution of Hcp Cobalt Nanoparticles Induced by Ru Promoter

Liu

Qin

et al. 2020

ChemCatChem

View full text Add to dashboard Cite

The modification of the equilibrium morphology to expose active facets of cobalt nanoparticles is essential for tailoring and controlling its catalytic performance. Periodic density functional theory (DFT) was applied to systematically investigate the structure and stability of exposed facets of hcp Co nanoparticles induced by Ru promoter in order to clarify the facet‐dependent equilibrium morphology of hcp Co nanoparticles stabilized by Ru promoter. The adsorption and migration of Ru atom can give rise to the change of the surface energy of exposed facets, thus affecting the equilibrium morphology of the hcp Co nanoparticles. Selectively exposed the high Miller index facets, such as Co(10‐12), Co(11‐20) and Co(11‐21) surfaces, can be tuned by adding Ru promoter. Our theoretical calculation results show that Co(11‐21) becomes the predominantly exposed facet accompanied with the decrease of exposed Co(10‐10) and Co(10‐11) with the increase of Ru loading. Further experimental studies suggest that the area of selectively exposed the Co(10‐11) surface for uniform Co nanoplates loaded with 3.0 wt % Ru will be reduced, which is in agreement with the theoretical predicted result. This work is helpful to design the desired Co‐based FTS catalysts rationally with well‐controlled surface structure.

show abstract

“…Other names, not incorrect but also perhaps adding to the confusion, exist for the thermodynamic Wulff construction, such as “the equilibrium Wulff construction” [ 73 – 76 ], “the Gibbs-Wulff construction” [ 77 – 81 ], “the original Wulff construction” [ 82 ], “the classical Wulff construction” [ 14 , 67 , 83 – 88 ], and “the traditional Wulff construction” [ 89 ]. Lastly, the “atomistic Wulff construction” terminology is not quite correct in the instances where the shape is derived from continuum approaches; alternative naming, or simply no specific name [ 60 , 63 ] should be used.…”

Section: Wulff and Wulff-related Constructionsmentioning

confidence: 99%

Approaches to modelling the shape of nanocrystals

2021

View full text Add to dashboard Cite

Unlike in the bulk, at the nanoscale shape dictates properties. The imperative to understand and predict nanocrystal shape led to the development, over several decades, of a large number of mathematical models and, later, their software implementations. In this review, the various mathematical approaches used to model crystal shapes are first overviewed, from the century-old Wulff construction to the year-old (2020) approach to describe supported twinned nanocrystals, together with a discussion and disambiguation of the terminology. Then, the multitude of published software implementations of these Wulff-based shape models are described in detail, describing their technical aspects, advantages and limitations. Finally, a discussion of the scientific applications of shape models to either predict shape or use shape to deduce thermodynamic and/or kinetic parameters is offered, followed by a conclusion. This review provides a guide for scientists looking to model crystal shape in a field where ever-increasingly complex crystal shapes and compositions are required to fulfil the exciting promises of nanotechnology.

show abstract

Surfaces and morphologies of covellite (CuS) nanoparticles by means of ab initio atomistic thermodynamics

Cited by 44 publications

References 41 publications

Amino-functionalized MIL-101(Cr) photodegradation enhancement by sulfur-enriched copper sulfide nanoparticles: An experimental and DFT study

Amino-functionalized MIL-101(Cr) photodegradation enhancement by sulfur-enriched copper sulfide nanoparticles: An experimental and DFT study

Morphology Evolution of Hcp Cobalt Nanoparticles Induced by Ru Promoter

Approaches to modelling the shape of nanocrystals

Contact Info

Product

Resources

About