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Advanced Materials for Energy Applications: From Fuels to Batteries and Beyond

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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: 30 March 2025 | Viewed by 9150

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Special Issue Editors

Dr. Zhao Ding

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Guest Editor

College of Materials Science and Engineering, Chongqing University, Chongqing, China
Interests: nanomaterials; hydrogen storage materials; silicon metallurgy; WC cemented carbide
Special Issues, Collections and Topics in MDPI journals

Dr. Liangjuan Gao

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Guest Editor Assistant

College of Materials Science and Engineering, Sichuan University, Chengdu 610065, China
Interests: nanomaterials; interfacial wetting; corrosion; molten salts

Dr. Shicong Yang

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Guest Editor Assistant

Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming, China
Interests: hydrometallurgy for silicon purification; comprehensive recovery and utilization of silicon resources; silicon resources and environmental protection

Special Issue Information

Dear Colleagues,

The 21st century presents us with unprecedented challenges in energy production, storage, and utilization. As global energy demand continues to rise, we face the dual imperatives of meeting this growing need while simultaneously reducing our environmental impact. This complex scenario necessitates a paradigm shift in how we approach energy technologies, from traditional fossil fuels to renewable sources and advanced energy storage systems. Materials science stands at the forefront of this energy revolution. Nanomaterials, advanced structural materials, and innovative material designs offer unique properties and functionalities that can dramatically enhance the performance, efficiency, and sustainability of energy systems. From improving the extraction and utilization of conventional fuels to enabling breakthroughs in renewable energy and energy storage, materials research is crucial in shaping our energy future.

Nanomaterials, with their exceptional surface-to-volume ratios and tunable properties, are revolutionizing fuel exploration and utilization. They offer enhanced catalytic activity, improved gas separation and storage capabilities, and novel approaches for carbon capture and utilization. Simultaneously, advanced materials are pushing the boundaries of energy storage technologies, with new electrode and electrolyte materials promising higher energy densities, faster charging rates, and improved safety in batteries and supercapacitors. Moreover, the development of novel structural materials is critical for the entire energy value chain. Lightweight, high-strength materials are enabling more energy-efficient transportation, while materials resistant to extreme conditions are vital for next-generation power plants and energy infrastructure. The emergence of smart and responsive materials is opening new avenues for energy harvesting and conservation. Computational materials science and artificial intelligence are accelerating the discovery and optimization of these materials, allowing researchers to explore vast chemical spaces and predict material properties with unprecedented speed and accuracy. This synergy between experimental and computational approaches is key to addressing the urgent need for sustainable energy solutions.

This Special Issue aims to capture the cutting-edge advancements in materials science that are driving innovations across the energy sector. We seek to highlight research that bridges fundamental materials discovery with practical applications in energy technologies. By bringing together studies on materials for both traditional and emerging energy systems, we hope to foster the cross-pollination of ideas and accelerate progress towards a sustainable energy future. We invite researchers to contribute original research articles, comprehensive reviews, and perspective pieces that showcase innovative material solutions to critical energy challenges. We are particularly interested in research that demonstrates the following:

Novel synthesis or fabrication techniques for energy-related materials;
In-depth characterization and performance evaluation of materials in energy applications;
Multifunctional materials that address multiple aspects of energy conversion or storage;
Scalable and sustainable approaches to material production for energy technologies;
Computational studies that provide new insights into material behavior or guide experimental work;
Innovative applications of known materials in new energy-related contexts.

The scope of this Special Issue encompasses, but is not limited to, the following topics:

Nanomaterials for fuel exploration, processing, and utilization;
Advanced materials for energy storage and conversion;
Novel structural materials for energy applications;
Multifunctional materials and nanocomposites;
Computational studies and material design.

We encourage submissions that not only present significant scientific advances but also discuss the potential impact of the materials or technologies on real-world energy systems. Considerations of scalability, cost-effectiveness, and environmental sustainability are particularly welcome. By contributing to this Special Issue, you will be a part of a collective effort to address one of the most pressing challenges of our time. Your work will help shape the future of energy technologies and contribute to the global transition towards a more sustainable and resilient energy landscape. We look forward to your submissions and to compiling a diverse and impactful collection of research that showcases the pivotal role of materials science in advancing energy technologies.

Dr. Zhao Ding
Guest Editor

Dr. Liangjuan Gao
Dr. Shicong Yang
Guest Editor Assistants

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. Molecules is an international peer-reviewed open access semimonthly 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 2700 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

hydrogen storage materials
CO₂ capture
natural gas sweetening
fossil fuel recovery

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Published Papers (8 papers)

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Research

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20 pages, 13793 KiB

Open AccessArticle

Sintering Behavior of Molybdenite Concentrate During Oxidation Roasting Process in Air Atmosphere: Influences of Roasting Temperature and K Content

by Jiangang Liu, Lu Wang and Guohuan Wu

Molecules 2024, 29(21), 5183; https://doi.org/10.3390/molecules29215183 - 2 Nov 2024

Viewed by 598

Abstract

Sintering is a common phenomenon, which often takes place during the oxidation roasting process of molybdenite concentrate in multiple-hearth furnaces. The occurrence of sintering phenomena has detrimental effects on the product quality and the service life of the furnace. In this work, the influence of two key factors (roasting temperature and K content) on the sintering behavior is investigated using molybdenite concentrate as the raw material. Different technologies such as XRD, FESEM-EDS, and phase diagrams are adopted to analyze the experimental data. The results show that the higher the roasting temperature is, the greater the mass loss and the more serious the sintering degree will be. The results also show that with the increase in K content, the mass loss of the raw material is first increased and then decreased, while its sintering degree is still gradually increased. The sintering products obtained during the oxidation roasting process are often tightly combined with the bottom of the used crucible with a smooth and dense surface structure, while their internal microstructures are very complicated, which not only includes numerous MoO₃ species, but also unoxidized MoS₂, Mo sub-oxide, SiO₂, and a variety of molybdates. Among them, both MoO₃ and molybdates can be easily dissolved into the ammonia solution, leading to a residue mainly composed of SiO₂ and CaMoO₄. This study also finds that the sintering phenomenon is caused by the increase in local temperature and the formation of various low-melting-point eutectics. It is suggested that decreasing the roasting temperature and K content, especially the K content, are effective methods for reducing the sintering degree of molybdenite concentrate during the oxidation roasting process. Full article

(This article belongs to the Special Issue Advanced Materials for Energy Applications: From Fuels to Batteries and Beyond)

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11 pages, 15013 KiB

Open AccessArticle

The Impact of Biowaste Composition and Activated Carbon Structure on the Electrochemical Performance of Supercapacitors

by Alisher Abdisattar, Meir Yerdauletov, Mukhtar Yeleuov, Filipp Napolskiy, Aleksey Merkulov, Anna Rudnykh, Kuanysh Nazarov, Murat Kenessarin, Ayazhan Zhomartova and Victor Krivchenko

Molecules 2024, 29(21), 5029; https://doi.org/10.3390/molecules29215029 - 24 Oct 2024

Viewed by 577

Abstract

The increasing demand for sustainable and efficient energy storage materials has led to significant research into utilizing waste biomass for producing activated carbons. This study investigates the impact of the structural properties of activated carbons derived from various lignocellulosic biomasses—barley straw, wheat straw, and wheat bran—on the electrochemical performance of supercapacitors. The Fourier Transform Infrared (FTIR) spectroscopy analysis reveals the presence of key functional groups and their transformations during carbonization and activation processes. The Raman spectra provide detailed insights into the structural features and defects in the carbon materials. The electrochemical tests indicate that the activated carbon’s specific capacitance and energy density are influenced by the biomass source. It is shown that the wheat-bran-based electrodes exhibit the highest performance. This research demonstrates the potential of waste-biomass-derived activated carbons as high-performance materials for energy storage applications, contributing to sustainable and efficient supercapacitor development. Full article

(This article belongs to the Special Issue Advanced Materials for Energy Applications: From Fuels to Batteries and Beyond)

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13 pages, 4869 KiB

Open AccessArticle

Natural Silkworm Cocoon-Derived Separator with Na-Ion De-Solvated Function for Sodium Metal Batteries

by Zhaoyang Wang, Zihan Zhou, Xing Gao, Qian Liu, Jianzong Man, Fanghui Du and Fangyu Xiong

Molecules 2024, 29(20), 4813; https://doi.org/10.3390/molecules29204813 - 11 Oct 2024

Viewed by 554

Abstract

The commercialization of sodium batteries faces many challenges, one of which is the lack of suitable high-quality separators. Herein, we presented a novel natural silkworm cocoon-derived separator (SCS) obtained from the cocoon inner membrane after a simple degumming process. A Na||Na symmetric cell assembled with this separator can be stably cycled for over 400 h under test conditions of 0.5 mA cm⁻²–0.5 mAh cm⁻². Moreover, the Na||SCS||Na₃V₂(PO₄)₃ full cell exhibits an initial capacity of 79.3 mAh g⁻¹ at 10 C and a capacity retention of 93.6% after 1000 cycles, which far exceeded the 57.5 mAh g⁻¹ and 42.1% of the full cell using a commercial glass fiber separator (GFS). The structural origin of this excellent electrochemical performance lies in the fact that cationic functional groups (such as amino groups) on silkworm proteins can de-solvate Na-ions by anchoring the ClO₄⁻ solvent sheath, thereby enhancing the transference number, transport kinetics and deposition/dissolution properties of Na-ions. In addition, the SCS has significantly better mechanical properties and thinness indexes than the commercial GFS, and, coupled with the advantages of being natural, cheap, non-polluting and degradable, it is expected to be used as a commercialized sodium battery separator material. Full article

(This article belongs to the Special Issue Advanced Materials for Energy Applications: From Fuels to Batteries and Beyond)

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17 pages, 6415 KiB

Open AccessArticle

Probing the Effect of Alloying Elements on the Interfacial Segregation Behavior and Electronic Properties of Mg/Ti Interface via First-Principles Calculations

by Yunxuan Zhou, Hao Lv, Tao Chen, Shijun Tong, Yulin Zhang, Bin Wang, Jun Tan, Xianhua Chen and Fusheng Pan

Molecules 2024, 29(17), 4138; https://doi.org/10.3390/molecules29174138 - 31 Aug 2024

Viewed by 857

Abstract

The interface connects the reinforced phase and the matrix of materials, with its microstructure and interfacial configurations directly impacting the overall performance of composites. In this study, utilizing seven atomic layers of Mg(0001) and Ti(0001) surface slab models, four different Mg(0001)/Ti(0001) interfaces with varying atomic stacking configurations were constructed. The calculated interface adhesion energy and electronic bonding information of the Mg(0001)/Ti(0001) interface reveal that the HCP2 interface configuration exhibits the best stability. Moreover, Si, Ca, Sc, V, Cr, Mn, Fe, Cu, Zn, Y, Zr, Nb, Mo, Sn, La, Ce, Nd, and Gd elements are introduced into the Mg/Ti interface layer or interfacial sublayer of the HCP2 configurations, and their interfacial segregation behavior is investigated systematically. The results indicate that Gd atom doping in the Mg(0001)/Ti(0001) interface exhibits the smallest heat of segregation, with a value of −5.83 eV. However, Ca and La atom doping in the Mg(0001)/Ti(0001) interface show larger heat of segregation, with values of 0.84 and 0.63 eV, respectively. This implies that the Gd atom exhibits a higher propensity to segregate at the interface, whereas the Ca and La atoms are less inclined to segregate. Moreover, the electronic density is thoroughly analyzed to elucidate the interfacial segregation behavior. The research findings presented in this paper offer valuable guidance and insights for designing the composition of magnesium-based composites. Full article

(This article belongs to the Special Issue Advanced Materials for Energy Applications: From Fuels to Batteries and Beyond)

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22 pages, 9310 KiB

Open AccessArticle

Network–Polymer–Modified Superparamagnetic Magnetic Silica Nanoparticles for the Adsorption and Regeneration of Heavy Metal Ions

by Yaohui Xu, Yuting Li and Zhao Ding

Molecules 2023, 28(21), 7385; https://doi.org/10.3390/molecules28217385 - 1 Nov 2023

Cited by 5 | Viewed by 1398

Abstract

Superparamagnetic magnetic nanoparticles (MNPs, Fe₃O₄) were first synthesized based on a chemical co–precipitation method, and the core–shell magnetic silica nanoparticles (MSNPs, Fe₃O₄@SiO₂) were obtained via hydrolysis and the condensation of tetraethyl orthosilicate onto Fe₃O₄ seed using a sol–gel process. Following that, MSNPs were immobilized using a three–step grafting strategy, where 8-hloroacetyl–aminoquinoline (CAAQ) was employed as a metal ion affinity ligand for trapping specific heavy metal ions, and a macromolecular polymer (polyethylenimine (PEI)) was selected as a bridge between the surface hydroxyl group and CAAQ to fabricate a network of organic networks onto the MSNPs’ surface. The as–synthesized MSNPs–CAAQ nanocomposites possessed abundant active functional groups and thus contained excellent removal features for heavy metal ions. Specifically, the maximum adsorption capacities at room temperature and without adjusting pH were 324.7, 306.8, and 293.3 mg/g for Fe³⁺, Cu²⁺, and Cr³⁺ ions, respectively, according to Langmuir linear fitting. The adsorption–desorption experiment results indicated that Na₂EDTA proved to be more suitable as a desorbing agent for Cr³⁺ desorption on the MSNPs–CAAQ surface than HCl and HNO₃. MSNPs–CAAQ exhibited a satisfactory adsorption capacity toward Cr³⁺ ions even after six consecutive adsorption–desorption cycles; the adsorption efficiency for Cr³⁺ ions was still 88.8% with 0.1 mol/L Na₂EDTA as the desorbing agent. Furthermore, the MSNPs–CAAQ nanosorbent displayed a strong magnetic response with a saturated magnetization of 24.0 emu/g, and they could be easily separated from the aqueous medium under the attraction of a magnet, which could facilitate the sustainable removal of Cr³⁺ ions in practical applications. Full article

(This article belongs to the Special Issue Advanced Materials for Energy Applications: From Fuels to Batteries and Beyond)

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Review

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17 pages, 9052 KiB

Open AccessReview

Research Progress in Strategies for Enhancing the Conductivity and Conductive Mechanism of LiFePO₄ Cathode Materials

by Li Wang, Hongli Chen, Yuxi Zhang, Jinyu Liu and Lin Peng

Molecules 2024, 29(22), 5250; https://doi.org/10.3390/molecules29225250 - 6 Nov 2024

Viewed by 634

Abstract

LiFePO₄ is a cathode material for lithium (Li)-ion batteries known for its excellent performance. However, compared with layered oxides and other ternary Li-ion battery materials, LiFePO₄ cathode material exhibits low electronic conductivity due to its structural limitations. This limitation significantly impacts the charge/discharge rates and practical applications of LiFePO₄. This paper reviews recent advancements in strategies aimed at enhancing the electronic conductivity of LiFePO₄. Efficient strategies with a sound theoretical basis, such as in-situ carbon coating, the establishment of multi-dimensional conductive networks, and ion doping, are discussed. Theoretical frameworks underlying the conductivity enhancement post-modification are summarized and analyzed. Finally, future development trends and research directions in carbon coating and doping are anticipated. Full article

(This article belongs to the Special Issue Advanced Materials for Energy Applications: From Fuels to Batteries and Beyond)

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31 pages, 9314 KiB

Open AccessReview

Bridging Materials and Analytics: A Comprehensive Review of Characterization Approaches in Metal-Based Solid-State Hydrogen Storage

by Yaohui Xu, Yang Zhou, Yuting Li and Yang Zheng

Molecules 2024, 29(21), 5014; https://doi.org/10.3390/molecules29215014 - 23 Oct 2024

Viewed by 896

Abstract

The advancement of solid-state hydrogen storage materials is critical for the realization of a sustainable hydrogen economy. This comprehensive review elucidates the state-of-the-art characterization techniques employed in solid-state hydrogen storage research, emphasizing their principles, advantages, limitations, and synergistic applications. We critically analyze conventional methods such as the Sieverts technique, gravimetric analysis, and secondary ion mass spectrometry (SIMS), alongside composite and structure approaches including Raman spectroscopy, X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and atomic force microscopy (AFM). This review highlights the crucial role of in situ and operando characterization in unraveling the complex mechanisms of hydrogen sorption and desorption. We address the challenges associated with characterizing metal-based solid-state hydrogen storage materials discussing innovative strategies to overcome these obstacles. Furthermore, we explore the integration of advanced computational modeling and data-driven approaches with experimental techniques to enhance our understanding of hydrogen–material interactions at the atomic and molecular levels. This paper also provides a critical assessment of the practical considerations in characterization, including equipment accessibility, sample preparation protocols, and cost-effectiveness. By synthesizing recent advancements and identifying key research directions, this review aims to guide future efforts in the development and optimization of high-performance solid-state hydrogen storage materials, ultimately contributing to the broader goal of sustainable energy systems. Full article

(This article belongs to the Special Issue Advanced Materials for Energy Applications: From Fuels to Batteries and Beyond)

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24 pages, 4672 KiB

Open AccessReview

Comparison of Construction Strategies of Solid Electrolyte Interface (SEI) in Li Battery and Mg Battery—A Review

by Zhongting Wang, Rongrui Deng, Yumei Wang and Fusheng Pan

Molecules 2024, 29(19), 4761; https://doi.org/10.3390/molecules29194761 - 8 Oct 2024

Cited by 1 | Viewed by 2831

Abstract

The solid electrolyte interface (SEI) plays a critical role in determining the performance, stability, and longevity of batteries. This review comprehensively compares the construction strategies of the SEI in Li and Mg batteries, focusing on the differences and similarities in their formation, composition, and functionality. The SEI in Li batteries is well-studied, with established strategies that leverage organic and inorganic components to enhance ion diffusion and mitigate side reactions. In contrast, the development of the SEI in Mg batteries is still in its initial stages, facing significant challenges such as severe passivation and slower ion kinetics due to the divalent nature of magnesium ions. This review highlights various approaches to engineering SEIs in both battery systems, including electrolyte optimization, additives, and surface modifications. Furthermore, it discusses the impact of these strategies on electrochemical performance, cycle life, and safety. The comparison provides insights into the underlying mechanisms, challenges, and future directions for SEI research. Full article

(This article belongs to the Special Issue Advanced Materials for Energy Applications: From Fuels to Batteries and Beyond)

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