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Crystals
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Experimental and Computational Design of Novel Structural and Functional Materials...
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Experimental and Computational Design of Novel Structural and Functional Materials for Energy and Sustainability

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Materials for Energy Applications".

Deadline for manuscript submissions: closed (30 April 2023) | Viewed by 6597

Special Issue Editors

Dr. Tianwei He

E-Mail Website
Guest Editor
Department of Theory, Fritz Haber Institute of the Max Planck Society, 14195 Berlin, Germany
Interests: DFT; computational chemistry; electrocatalysis; CO2 capture & conversion
Dr. Youchao Kong

E-Mail Website
Guest Editor
Department of Physics and Electronic Engineering, Yancheng Teachers University, Yancheng 224002, China
Interests: nanoelectrochemistry; low dimensional materials; electrocatalysis

Special Issue Information

Dear Colleagues,

The search for advanced technologies to develop novel structural and functional materials for wide applications, such as converse and storage renewable energies and advanced functional and composition materials, remains a hot and challenging topic in revolutionizing both the energy and traditional metal system. For the utilization of renewable energies, catalysis will be an essential and powerful tool in making the shift from a fossil-fuel-based to a greener and more sustainable society. However, achieving a better understanding of the fundamental catalysis mechanism for the rational design of highly efficient catalysts is still facing many problems, such as linking catalyst activity to a ‘turnover frequency’ and explaining catalytic performance in terms of ‘structure sensitivity’ or ‘structure insensitivity’. For the revolution of traditional metal materials, developing new structural and functional materials, such as new composite materials and alloy materials, could be a promising solution. To achieve these goals, the relationship between structure and property should be well understood to guide the experimental synthesis. The combination of state-of-the-art theory modeling and experiments provides an ideal approach to address the issues. The present Special Issue on ‘Experimental and Computational Design of Novel Structural and Functional Materials for Energy and Sustainability’ will serve as a platform to report or summarize the progress achieved in this field.

Dr. Tianwei He
Dr. Youchao Kong
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • nanoelectrochemistry
  • Computational materials
  • Energy conversion
  • Structural and functional materials
  • Theory modeling

Published Papers (4 papers)

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Research

15 pages, 8553 KiB  
Article
Microstructure and Properties of Semi-Solid 7075 Aluminum Alloy Processed with an Enclosed Cooling Slope Channel
by Zhaoqiang Li, Yongkun Li, Rongfeng Zhou, Lingzhi Xie, Qiansi Wang, Lingzhi Zhang, Qiang Ji and Bin Xu
Crystals 2023, 13(7), 1102; https://doi.org/10.3390/cryst13071102 - 14 Jul 2023
Cited by 1 | Viewed by 885
Abstract
In this study, an enclosed cooling slope channel (ECSC) was used to produce a semi-solid slurry of the 7075 aluminum alloy. The effects of the pouring temperature and the rate of cooling water on the microstructure of the semi-solid slurry were studied. The [...] Read more.
In this study, an enclosed cooling slope channel (ECSC) was used to produce a semi-solid slurry of the 7075 aluminum alloy. The effects of the pouring temperature and the rate of cooling water on the microstructure of the semi-solid slurry were studied. The microstructure, solidification behavior, mechanical properties, and fracture mechanism of rheological squeeze casting (Rheo-SC) and liquid squeeze casting (LSC) samples were compared. The results indicate that lowering the pouring temperature and increasing the rate of cooling water can refine the crystals of the semi-solid slurry. The best process is a pouring temperature of 670 °C and a rate of cooling water of 200 L/h. The microstructure of the LSC samples was made up of coarse dendritic crystals, but the microstructure of the Rheo-SC samples was made up of almost spherical primary α1-Al and refined secondary α2-Al under this method. The ultimate tensile strength, yield strength, and elongation of the Rheo-SC samples were 238 MPa, 151 MPa, and 5.2%, respectively, which were 10%, 10.5%, and 44.4% higher than those of the LSC sample. The key factor contributing to the increased performance of the Rheo-SC samples is the combination of decreased casting flaws, strengthened grain refinement, and improved segregation. Full article
(This article belongs to the Special Issue Experimental and Computational Design of Novel Structural and Functional Materials for Energy and Sustainability)
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19 pages, 2823 KiB  
Article
An Investigation into the Production of rGO/CuO Composites Using Plant Wastes
by Hala M. Abo-Dief, Abdullah K. Alanazi, Zeid A. Alothman, Tanay Pramanik, Ashraf T. Mohamed, Ahmed M. Fallata and Jalal T. Althakafy
Crystals 2022, 12(10), 1423; https://doi.org/10.3390/cryst12101423 - 09 Oct 2022
Cited by 3 | Viewed by 1876
Abstract
The electrochemical energy storage that based on earth-abundant materials is essential because of the future demands. Because of carbon-based architecture supercapacitors, rapid charging/discharging, and long life cycle, they considered attractive compared to chemical to batteries. Therefore, copper oxide (CuO) as positive electrode and [...] Read more.
The electrochemical energy storage that based on earth-abundant materials is essential because of the future demands. Because of carbon-based architecture supercapacitors, rapid charging/discharging, and long life cycle, they considered attractive compared to chemical to batteries. Therefore, copper oxide (CuO) as positive electrode and reduced grapheme oxide (rGO) as negative electrode materials were used for a high-performance supercapacitor in a low cost, simple, and ecofriendly method. During the present work, synthesized reduced graphene oxide/copper oxide (rGO/CuO) nanocomposite using a simple chemical method is carried and investigated. The crystallinity index (Ic) of CuO, 1.0 M rGO/CuO and rGO was 90.61%, 88.42%, and 86.25%, respectively, at 500 °C and one h, while it was 76.30%, 73.51%, and 67.77respectively, at 500 °C and 30 h. As the test temperature increases, Ic% of both rGO and 1.0 M rGO/CuO increases, and that of CuO decreases. As the test period increases, Ic% for rGO, CuO, and 1.0 M rGO/CuO decreases. As the molarity concentration increased, the crystallinity index of rGO/CuO composites increased. The specimens characteristics are carried and investigated using; EDX, SEM, GC/MS, and XRD analysis. The appearance of the peaks at 2θ = 22.20° and 43.58° were related to GO, and peaks at 22°, 20°, 43.58°, 50.70°, and 74.37° indicated the synthesis of the nanocomposite. Full article
(This article belongs to the Special Issue Experimental and Computational Design of Novel Structural and Functional Materials for Energy and Sustainability)
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14 pages, 6010 KiB  
Article
Isolation and Characterization of Cellulose Nanofibers from Wheat Straw and Their Application for the Supercapacitor
by Qing Wang, Junying Han, Xin Wang, Yawei Zhao, Li Zhang, Na Liu, Jihong Huang, Dandan Zhai and Ming Hui
Crystals 2022, 12(8), 1177; https://doi.org/10.3390/cryst12081177 - 21 Aug 2022
Viewed by 1620
Abstract
As a by-product of wheat planting, wheat straw is an abundant agricultural residue with the highest cellulose content of all agricultural fibers. Its resourceful utilization contributes to alleviating the environmental problems it caused. In this study, cellulose from wheat straw (WS) is used [...] Read more.
As a by-product of wheat planting, wheat straw is an abundant agricultural residue with the highest cellulose content of all agricultural fibers. Its resourceful utilization contributes to alleviating the environmental problems it caused. In this study, cellulose from wheat straw (WS) is used as a dispersing agent to prepare a novel multi-walled carbon nanotube-modified nickel foam (NF) electrode. The new electrode is investigated for electrochemical properties relevant to supercapacitors. The 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) oxidation is chosen to produce cellulose nanofibers (CNF) from wheat straw. The prepared CNF is used to facilitate the uniform dispersion of multi-walled carbon nanotubes (MWCNT) and favor the formation of a stable CNF-CNTs membrane on the nickel foam skeleton. The influence of dispersing materials and content of CNF on the electrochemical performance of electrodes is investigated. It is revealed that the incorporation of CNF can improve the electrochemical stability of electrodes. Moreover, it also exhibits optimum capabilities (70.2% capacitance retention from 1 to 40 mA cm−2) when CNF:MWCNT = 1:0.7. The areal capacity of the CNF-MWCNT/NF electrode for a scanning rate of 5 mV s−1 is twice that of the MWCNT/NF electrode and 30 times that of the NF electrode, indicating it is a promising candidate to ensure the synchronization of a green environment and energy development. Full article
(This article belongs to the Special Issue Experimental and Computational Design of Novel Structural and Functional Materials for Energy and Sustainability)
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10 pages, 5703 KiB  
Article
Synthesis of NiCo2S4@NiMoO4 Nanosheets with Excellent Electrochemical Performance for Supercapacitor
by Jian Wang, Yucai Li, Yan Zhao, Dong Zhang, Shiwei Song and Junjie Ke
Crystals 2022, 12(6), 821; https://doi.org/10.3390/cryst12060821 - 10 Jun 2022
Cited by 3 | Viewed by 1579
Abstract
Currently, the research of energy storage devices mainly focuses on enhancing their electrochemical performance. Core-shell structured NiCo2S4@NiMoO4 is thought to be one of the most promising electrode materials for supercapacitors due to its high specific capacitance and excellent [...] Read more.
Currently, the research of energy storage devices mainly focuses on enhancing their electrochemical performance. Core-shell structured NiCo2S4@NiMoO4 is thought to be one of the most promising electrode materials for supercapacitors due to its high specific capacitance and excellent cycle performance. In this work, we report NiCo2S4@NiMoO4 nanosheets on Ni foam by a two-step fabricated method. The as-obtained product has a high capacitance of 1035 F g−1 at 1 A g−1. The as-assembled supercapacitor has a high energy density of 32.4 W h kg−1 at a power density of 3230 W kg−1 and a superior cycle performance, with 70.1% capacitance retention. The electrode materials reported here might exhibit potential applications in future energy storage devices. Full article
(This article belongs to the Special Issue Experimental and Computational Design of Novel Structural and Functional Materials for Energy and Sustainability)
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