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Research on the Crystal Structures and Properties of Energy Materials

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A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Materials Chemistry".

Deadline for manuscript submissions: closed (29 February 2024) | Viewed by 4756

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Special Issue Editors

Dr. Jinjin Li

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Guest Editor

Artificial Intelligence and Micro Structure Laboratory, Shanghai Jiao Tong University, Shanghai, China
Interests: material science; quantum mechanical calculation; battery materials; energy material design; molecular structure; crystal phase transition; fragmental algorithm; ab initio molecular dynamics

Dr. Yanqiang Han

E-Mail Website
Guest Editor

Artificial Intelligence and Micro Structure Laboratory, Shanghai Jiao Tong University, Shanghai, China
Interests: ab initio calculation; fragmental algorithm; density functional theory; crystal phase transition; crystal structure prediction; ab initio molecular dynamics; vibrational spectra

Special Issue Information

Dear Colleagues,

Crystals play an important role in several fields of science and technology, especially in energy storage. They frequently crystallize in different polymorphs with substantially different physical properties. To help to guide the synthesis of candidate materials, atomic-scale modeling and first-principle calculations can be used to enumerate stable polymorphs and to predict their properties, as well as to propose heuristic rules to rationalize the correlations between crystal structure and materials properties. Therefore, research on crystal material structure and properties has become key to the development of high-performance and low-cost materials. This Special Issue will focus on theoretical and experimental research on the crystal structures and properties of energy materials, including but not limited to crystal structure prediction and determination, structure optimization, phase transition determination, vibrational spectra observation and simulation, and material design under different conditions of pressure and temperature from the perspective of first-principle calculation theory.

Dr. Jinjin Li
Dr. Yanqiang Han
Guest Editors

Manuscript Submission Information

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Keywords

crystal structure
crystal property
phase diagram
structure prediction
material design
energy material

Published Papers (4 papers)

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Research

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13 pages, 3617 KiB

Open AccessArticle

Synthesis and Characterization of High-Energy Anti-Perovskite Compounds Cs₃X[B₁₂H₁₂] Based on Cesium Dodecahydro-Closo-Borate with Molecular Oxoanions (X⁻ = [NO₃]⁻, [ClO₃]⁻ and [ClO₄]⁻)

by Rouzbeh Aghaei Hakkak, Ioannis Tiritiris and Thomas Schleid

Molecules 2024, 29(2), 382; https://doi.org/10.3390/molecules29020382 - 12 Jan 2024

Cited by 1 | Viewed by 1031

Abstract

Three novel anti-perovskite compounds, formulated as Cs₃X[B₁₂H₁₂] (X⁻ = [NO₃]⁻, [ClO₃]⁻, and [ClO₄]⁻), were successfully synthesized through the direct mixing of [...] Read more.

Three novel anti-perovskite compounds, formulated as Cs₃X[B₁₂H₁₂] (X⁻ = [NO₃]⁻, [ClO₃]⁻, and [ClO₄]⁻), were successfully synthesized through the direct mixing of aqueous solutions containing Cs₂[B₁₂H₁₂] and CsX (X⁻: [NO₃]⁻, [ClO₃]⁻, [ClO₄]⁻), followed by isothermal evaporation. All three compounds crystallize in the orthorhombic space group Pnma, exhibiting relatively similar unit-cell parameters (e.g., Cs₃[ClO₃][B₁₂H₁₂]: a = 841.25(5) pm, b = 1070.31(6) pm, c = 1776.84(9) pm). The crystal structures were determined using single-crystal X-ray diffraction, revealing a distorted hexagonal anti-perovskite order for each. Thermal analysis indicated that the placing oxidizing anions X⁻ into the 3 Cs⁺ + [B₁₂H₁₂]²⁻ blend leads to a reduction in the thermal stability of the resulting anti-perovskites Cs₃X[B₁₂H₁₂] as compared to pure Cs₂[B₁₂H₁₂], so thermal decomposition commences at lower temperatures, ranging from 320 to 440 °C. Remarkably, the examination of the energy release through DSC studies revealed that these compounds are capable of setting free a substantial amount of energy, up to 2000 J/g, upon their structural collapse under an inert-gas atmosphere (N₂). These three compounds represent pioneering members of the first ever anti-perovskite high-energy compounds based on hydro-closo-borates. Full article

(This article belongs to the Special Issue Research on the Crystal Structures and Properties of Energy Materials)

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12 pages, 3426 KiB

Open AccessArticle

On the Microcrystal Structure of Sputtered Cu Films Deposited on Si(100) Surfaces: Experiment and Integrated Multiscale Simulation

by Guo Zhu, Mengxin Han, Baijun Xiao and Zhiyin Gan

Molecules 2023, 28(12), 4786; https://doi.org/10.3390/molecules28124786 - 15 Jun 2023

Cited by 1 | Viewed by 1011

Abstract

Sputtered Cu/Si thin films were experimentally prepared at different sputtering pressures and characterized using X-ray diffraction (XRD) and an atomic force microscope (AFM). Simultaneously, an application-oriented simulation approach for magnetron sputtering deposition was proposed in this work. In this integrated multiscale simulation, the sputtered atom transport was modeled using the Monte Carlo (MC) and molecular dynamics (MD) coupling method, and the deposition of sputtered atoms was simulated using the MD method. This application-oriented simulation approach was used to simulate the growth of Cu/Si(100) thin films at different sputtering pressures. The experimental results unveiled that, as the sputtering pressure decreased from 2 to 0.15 Pa, the surface roughness of Cu thin films gradually decreased; (111)-oriented grains were dominant in Cu thin films and the crystal quality of the Cu thin film was gradually improved. The simulation results were consistent with the experimental characterization results. The simulation results revealed that the transformation of the film growth mode from the Volmer–Weber growth mode to the two-dimensional layered growth mode resulted in a decrease in the surface roughness of Cu thin films; the increase in the amorphous compound CuSi_x and the hcp copper silicide with the decrease in the sputtering pressure was responsible for the improvement of the crystal quality of the Cu thin film. This work proposed a more realistic, integrated simulation scheme for magnetron sputtering deposition, providing theoretical guidance for the efficient preparation of high-quality sputtered films. Full article

(This article belongs to the Special Issue Research on the Crystal Structures and Properties of Energy Materials)

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13 pages, 2317 KiB

Open AccessArticle

Phase Transitions and Stabilities among Three Phases of Di-p-tolyl Disulfides

by Imran Ali, Yanqiang Han and Jinjin Li

Molecules 2022, 27(23), 8342; https://doi.org/10.3390/molecules27238342 - 30 Nov 2022

Viewed by 972

Abstract

Di-p-tolyl disulfides (p-Tol₂S₂) are employed as load-carrying additives because of their anti-wear and extreme load-bearing qualities. External pressure triggers conformational up-conversion (leads to phase transition) in the molecules of p-Tol₂S₂, by compensating for the stress and absorbing its energy. These features make p-Tol₂S₂ a potential candidate for next-generation energy storage devices. Upon lithiation, MoS₂ expands up to 103% which causes stress and affects battery stability and performance. Therefore, it is essential to study these materials under different physical conditions. In this work, we used density functional theory (DFT) at ωB97XD/6-31G* functional level, to calculate lattice parameters, Gibbs free energies, and vibrational spectra of three phases (i.e., α, β, and γ) of p-Tol₂S₂ under different pressure and temperature conditions. The phase transition between phases α and β occurred at a pressure and temperature of 0.65 GPa and 463 K, respectively. Furthermore, phase transition between phases α and γ was found at a pressure and temperature of 0.35 GPa and 400 K, respectively. Moreover, no phase transition was observed between phases β and γ under the pressure range studied (0 GPa to 5.5 GPa). We also computed and compared the FT–IR spectra of the three phases. These results can guide scientists and chemists in designing more stable battery materials. Full article

(This article belongs to the Special Issue Research on the Crystal Structures and Properties of Energy Materials)

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Review

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19 pages, 6503 KiB

Open AccessReview

Recent Advances in Functional Materials for Optical Data Storage

by Dihua Dai, Yong Zhang, Siwen Yang, Weicheng Kong, Jie Yang and Jijun Zhang

Molecules 2024, 29(1), 254; https://doi.org/10.3390/molecules29010254 - 3 Jan 2024

Cited by 1 | Viewed by 1123

Abstract

In the current data age, the fundamental research related to optical applications has been rapidly developed. Countless new-born materials equipped with distinct optical properties have been widely explored, exhibiting tremendous values in practical applications. The optical data storage technique is one of the most significant topics of the optical applications, which is considered as the prominent solution for conquering the challenge of the explosive increase in mass data, to achieve the long-life, low-energy, and super high-capacity data storage. On this basis, our review outlines the representative reports for mainly introducing the functional systems based on the newly established materials applied in the optical storage field. According to the material categories, the representative functional systems are divided into rare-earth doped nanoparticles, graphene, and diarylethene. In terms of the difference of structural features and delicate properties among the three materials, the application in optical storage is comprehensively illustrated in the review. Meanwhile, the potential opportunities and critical challenges of optical storage are also discussed in detail. Full article

(This article belongs to the Special Issue Research on the Crystal Structures and Properties of Energy Materials)

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