Anion-Regulated Synthesis of ZnO 1D Necklace-Like Nanostructures with High Photocatalytic Activity

Abstract One-dimensional (1D) nanomaterials with specific architectures have received increasing attention for both scientific and technological interests for their applications in catalysis, sensing, and energy conversion, etc. However, the development of an operable and simple method for the fabrication of 1D nanostructures remains a challenge. In this work, we developed an “anion-regulated morphology” strategy, in which anions could regulate the dimensionally-restricted anisotropic growth of ZnO nanomaterials by adjusting the surface energy of different growth facets. ZnO 1D necklace-like nanostructures (NNS) could be prepared through a hydrothermal treatment of zinc acetate and urea mixture together with a subsequent calcination procedure at 400 °C. While replacing the acetate ions to nitrate, sulfate, and chlorion ions produced ZnO nanoflowers, nanosheets and hexagonal nanoplates, respectively. Density functional theory calculations were carried out to explain the mechanism behind the anions-regulating anisotropic crystal growth. The specified ZnO 1D NNS offered improved electron transport while the grain surface could supply enlarged specific surface area, thus providing advanced photocatalytic ability in the following photodegradation of methyl orange (MO). Among the four photocatalysts with different morphologies, ZnO 1D NNS, possessing the highest catalytic activity, degraded 57.29% MO in the photocatalytic reaction, which was 2 times, 10 times and 17 times higher than nanoflowers, nanosheets and hexagonal nanoplates, respectively. Our work provides new ideas for the construction and application of ZnO 1D nanomaterials.

Download Full-text

A Joint Study on Juglone Metal Complexes by InfraredÂ Spectroscopy and Density Functional Theory Calculations

10.3390/ecsoc-17-e005 ◽

2013 ◽

Author(s):

Ines Mancini ◽

Andrea Defant ◽

Costantino Tomasi

Keyword(s):

Density Functional Theory ◽

Metal Complexes ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Joint Study

Download Full-text

On the Linear Geometry of Lanthanide Hydroxide (Ln—OH, Ln=La-Lu)

10.26434/chemrxiv.7851848.v3 ◽

2019 ◽

Author(s):

Hassan Harb ◽

Lee Thompson ◽

Hrant Hratchian

Keyword(s):

Triple Bond ◽

Density Functional ◽

Valence Electron ◽

Density Functional Theory Calculations ◽

Electron Configuration ◽

Functional Theory ◽

Key Species ◽

Pi Orbitals ◽

Lanthanide Hydroxide ◽

Linear Geometry

Lanthanide hydroxides are key species in a variety of catalytic processes and in the preparation of corresponding oxides. This work explores the fundamental structure and bonding of the simplest lanthanide hydroxide, LnOH (Ln=La-Lu), using density functional theory calculations. Interestingly, the calculations predict that all structures of this series will be linear. Furthermore, these results indicate a valence electron configuration featuring an occupied sigma orbital and two occupied pi orbitals for all LnOH compounds, suggesting that the lanthanide-hydroxide bond is best characterized as a covalent triple bond.

Download Full-text

On the Linear Geometry of Lanthanide Hydroxide (Ln—OH, Ln=La-Lu)

10.26434/chemrxiv.7851848 ◽

2019 ◽

Author(s):

Hassan Harb ◽

Lee Thompson ◽

Hrant Hratchian

Keyword(s):

Triple Bond ◽

Density Functional ◽

Valence Electron ◽

Density Functional Theory Calculations ◽

Electron Configuration ◽

Functional Theory ◽

Key Species ◽

Pi Orbitals ◽

Lanthanide Hydroxide ◽

Linear Geometry

Download Full-text

A New Interpretation of the Structure and Solvent Dependence of the Far UV Circular Dichroism Spectrum of Short Oligopeptides

10.26434/chemrxiv.8028134.v1 ◽

2019 ◽

Author(s):

Anshuman Kumar ◽

Reinhard Schweitzer-Stenner ◽

Bryan Wong

Keyword(s):

Density Functional ◽

Density Functional Theory Calculations ◽

Cd Spectra ◽

Functional Theory ◽

Polyproline Ii ◽

Solvent Dependence ◽

Explicit Consideration ◽

New Interpretation ◽

Implicit And Explicit ◽

Explicit Water

In this work, we carry out new time-dependent density functional theory calculations on the cationic tripeptide GAG in implicit and explicit water to determine the transitions that give rise to the observed CD signals of polyproline II and β-strand conformations. Our results reveal a plethora of electronic transitions that are governed by configurational interactions between multiple molecular orbital transitions of comparable energy. We also show that reproducing the CD spectra of polyproline II and β-strand conformations requires the explicit consideration of water molecules. The structure dependence of delocalized occupied orbitals contributes to the experimentally-observed invalidation of Flory’s isolated pair hypothesis.

Download Full-text

A New Interpretation of the Structure and Solvent Dependence of the Far UV Circular Dichroism Spectrum of Short Oligopeptides

10.26434/chemrxiv.8028134 ◽

2019 ◽

Author(s):

Anshuman Kumar ◽

Reinhard Schweitzer-Stenner ◽

Bryan Wong

Keyword(s):

Density Functional ◽

Density Functional Theory Calculations ◽

Cd Spectra ◽

Functional Theory ◽

Polyproline Ii ◽

Solvent Dependence ◽

Explicit Consideration ◽

New Interpretation ◽

Implicit And Explicit ◽

Explicit Water

Download Full-text

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc20061525 ◽

2006 ◽

Vol 71 (11-12) ◽

pp. 1525-1531 ◽

Cited By ~ 3

Author(s):

Wojciech Grochala

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Transition Element ◽

Density Functional Theory Calculations ◽

Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

Download Full-text

Chalcogen Bond versus Weak Hydrogen Bond: Changing Contributions in Determining the Crystal Packing of [1,2,5]-Chalcogenadiazole-Fused Tetracyanonaphthoquinodimethanes

Organic Materials ◽

10.1055/s-0041-1725046 ◽

2021 ◽

Vol 03 (02) ◽

pp. 090-096

Author(s):

Yusuke Ishigaki ◽

Kota Asai ◽

Takuya Shimajiri ◽

Tomoyuki Akutagawa ◽

Takanori Fukushima ◽

...

Keyword(s):

Hydrogen Bond ◽

Density Functional ◽

Molecular Design ◽

Crystal Packing ◽

Cyano Group ◽

Density Functional Theory Calculations ◽

Weak Hydrogen Bond ◽

Functional Theory ◽

Chalcogen Bond ◽

Thiadiazole Ring

The crystal structures of a series of tetracyanonaphthoquinodimethanes fused with a selenadiazole or thiadiazole ring revealed that their molecular packing is determined mainly by two intermolecular interactions: chalcogen bond (ChB) and weak hydrogen bond (WHB). ChB between Se and a cyano group dictates the packing of selenadiazole derivatives, whereas the S-based ChB is much weaker and competes with WHB in thiadiazole analogues. This difference can be explained by different electrostatic potentials as revealed by density functional theory calculations. A proper molecular design that weakens WHB can change the contribution of ChB in determining the crystal packing of thiadiazole derivatives.

Download Full-text

Tensor-structured algorithm for reduced-order scaling large-scale Kohn–Sham density functional theory calculations

npj Computational Materials ◽

10.1038/s41524-021-00517-5 ◽

2021 ◽

Vol 7 (1) ◽

Author(s):

Chih-Chuen Lin ◽

Phani Motamarri ◽

Vikram Gavini

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Large Scale ◽

Density Functional Theory Calculations ◽

System Size ◽

Real Space ◽

Functional Theory ◽

Reduced Order ◽

Separable Approximation ◽

Tensor Basis

AbstractWe present a tensor-structured algorithm for efficient large-scale density functional theory (DFT) calculations by constructing a Tucker tensor basis that is adapted to the Kohn–Sham Hamiltonian and localized in real-space. The proposed approach uses an additive separable approximation to the Kohn–Sham Hamiltonian and an L1 localization technique to generate the 1-D localized functions that constitute the Tucker tensor basis. Numerical results show that the resulting Tucker tensor basis exhibits exponential convergence in the ground-state energy with increasing Tucker rank. Further, the proposed tensor-structured algorithm demonstrated sub-quadratic scaling with system-size for both systems with and without a gap, and involving many thousands of atoms. This reduced-order scaling has also resulted in the proposed approach outperforming plane-wave DFT implementation for systems beyond 2000 electrons.

Download Full-text