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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: 31 July 2025 | Viewed by 11523

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Prof. Dr. Guangzhao Wang

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School of Electronic Information Engineering, Yangtze Normal University, Chongqing 408100, China
Interests: first-principles calculations; 2D materials and hetero structures; optoelectronic materials and devices; photocatalysis; electrocatalysis; energy storage materials and devices
Special Issues, Collections and Topics in MDPI journals

Dr. Ning Wang

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Guest Editor

Key Laboratory of High Performance Scientific Computation, School of Science, Xihua University, Chengdu 610039, China
Interests: first-principles study; hydrogen storage

Dr. Xiangkai Kong

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Guest Editor

School of Materials and Physics, China University of Mining and Technology, Xuzhou 221116, China
Interests: battery recycling; electrochemistry; microwave absorption; carbon material; ruthenium

Special Issue Information

Dear Colleagues,

We invite you to contribute to a new Special Issue entitled “Novel Two-Dimensional Energy-Environmental Materials”, which seeks to explore the latest developments and applications of 2D materials and their heterostructures in the fields of energy generation and environmental conservation.

As the global demand for sustainable energy solutions and environmental stewardship continues to grow, 2D materials and their heterostructures offer new avenues for addressing these pressing challenges. Due to the advantages of ultralow thickness, high strength, high conductivity, tunable electronic structures, and large surface-to-volume ratio, 2D materials and 2D heterostructures exhibit tremendous potential in energy conversion, energy storage, environmental protection, and pollution treatment. These advancements contribute significantly to a greener and more environmentally friendly future, while also opening new avenues for innovative applications that utilize the distinct benefits of 2D materials and their heterostructures. This Special Issue focuses on original research papers and reviews about the design and synthesis of novel 2D materials and 2D heterostructures, highlighting their applications and significant progress in the areas of energy conversion, energy storage, environmental protection, and pollution treatment.

This Research Topic includes, but is not limited to, the following:

Innovative synthesis and characterization of 2D materials and heterostructures.
Energy conversion and storage applications of 2D materials and heterostructures.
Environmental remediation and pollution control with 2D materials and heterostructures.
Theoretical modeling and computational studies of 2D materials and heterostructures.
Performance optimization of 2D m
Environmental stability of 2D materials and heterostructures.
Sensing applications of 2D materials.

Prof. Dr. Guangzhao Wang
Dr. Ning Wang
Dr. Xiangkai Kong
Guest Editors

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Keywords

two-dimensional energy materials and heterostructures
solar cells and photodetectors
thermoelectric materials
photocatalysis
electrocatalysis
energy storage materials
environmentally friendly materials
environmental pollution remediation
synthesis and preparation methods

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Published Papers (11 papers)

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Research

Jump to: Review

14 pages, 5161 KiB

Open AccessArticle

First-Principles Study on the High Spin-Polarized Ferromagnetic Semiconductor of Vanadium-Nitride Monolayer and Its Heterostructures

by Guiyuan Hua, Xuming Wu, Xujin Ge, Tianhang Zhou and Zhibin Shao

Molecules 2025, 30(10), 2156; https://doi.org/10.3390/molecules30102156 - 14 May 2025

Viewed by 191

Abstract

The newly discovered 2D spin-gapless magnetic materials, which provide new opportunities for combining spin polarization and the quantum anomalous Hall effect, provide a new method for the design and application of memory and nanoscale devices. However, a low Curie temperature (T_C) is a common limitation in most 2D ferromagnetic materials, and research on the topological properties of nontrivial 2D spin-gapless materials is still limited. We predict a novel spin-gapless semiconductor of monolayer h-VN, which has a high Curie temperature (~543 K), 100% spin polarization, and nontrivial topological properties. A nontrivial band gap is opened in the spin-gapless state when considering the spin–orbit coupling (SOC); it can increase with the intensity of spin–orbit coupling and the band gap increases linearly with SOC. By calculating the Chern number and edge states, we find that when the SOC strength is less than 250%, the monolayer h-VN is a quantum anomalous Hall insulator with a Chern number C = 1. In addition, the monolayer h-VN still belongs to the quantum anomalous Hall insulators with its tensile strain. Interestingly, the quantum anomalous Hall effect with a non-zero Chern number can be maintained when using h-BN as the substrate, making the designed structure more suitable for experimental implementation. Our results provide an ideal candidate material for achieving the QAHE at a high Curie temperature. Full article

(This article belongs to the Special Issue Novel Two-Dimensional Energy-Environmental Materials)

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18 pages, 4953 KiB

Open AccessArticle

Self-Standing Adsorbent Composites of Waste-Derived Biochar and Reduced Graphene Oxide for Water Decontamination

by Anna Dotti, Marianna Guagliano, Vittorio Ferretti di Castelferretto, Roberto Scotti, Simone Pedrazzi, Marco Puglia, Romano V. A. Orrù, Cinzia Cristiani, Elisabetta Finocchio, Andrea Basso Peressut and Saverio Latorrata

Molecules 2025, 30(9), 1997; https://doi.org/10.3390/molecules30091997 - 30 Apr 2025

Cited by 1 | Viewed by 245

Abstract

Adsorption is one of the simplest and most cost-effective techniques for water decontamination. In this field, biochar has recently emerged as a promising alternative to traditional adsorbents, exhibiting a high surface area and affinity to metal ions, as well as often being waste-derived. Similarly, reduced graphene oxide (rGO) shows an excellent adsorption capacity. Having self-assembling properties, it has already been employed to obtain self-standing heavy-metal-adsorbing membranes. In this research, a novel self-standing membrane of biochar and rGO is presented. It was obtained through an eco-friendly method, consisting of the simple mechanical mixing of the two components, followed by vacuum filtration and mild drying. Vine pruning biochar (VBC) was employed in different rGO/biochar mass ratios, ranging from 1/1 to 1/9. The best compromise between membrane integrity and biochar content was achieved with a 4/6 proportion. This sample was also replicated using chestnut-shell-derived biochar. The composite rGO–biochar membranes were characterized through XRD, FTIR-ATR, TG-DTG, SEM-EDX, BET, ZP, particle dimension, and EPR analyses. Then, they were tested for metal ion adsorption with 10 mM Cu²⁺ and 100 mM Zn²⁺ aqueous solutions. The adsorption capacity of copper and zinc was found to be in the range of 1.51–4.03 mmol_Cu g⁻¹ and 18.16–21.99 mmol_Zn g⁻¹, respectively, at an acidic pH, room temperature, and contact time of 10 min. Interestingly, the composite rGO–biochar membranes exhibited a capture behavior between that of pure rGO and VBC. Full article

(This article belongs to the Special Issue Novel Two-Dimensional Energy-Environmental Materials)

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11 pages, 2124 KiB

Open AccessArticle

Tunable Hydrogen Evolution Reaction Property of Janus SWSe Monolayer Using Defect and Strain Engineering

by Tian Chen, Lu Shen, Fuyuan Wang and Ping Jiang

Molecules 2025, 30(7), 1588; https://doi.org/10.3390/molecules30071588 - 2 Apr 2025

Viewed by 282

Abstract

Janus-structured transition metal dichalcogenides (TMDs) demonstrate remarkable electronic, optical, and catalytic characteristics owing to their distinctive asymmetric configurations. In this study, we comprehensively analyze the stability of Janus SWSe containing common vacancy defects through first-principles calculations. The findings indicate that the Gibbs free energy for the hydrogen evolution reaction (HER) is notably decreased to around 0.5 eV, which is lower compared with both pristine SWSe and traditional MoS₂ monolayers. Importantly, the introduction of external strain further improves the HER efficiency of defect-modified Janus SWSe. This enhancement is linked to the adaptive relaxation of localized strain by unsaturated bonds in the defect area, leading to unique adjustable patterns. Our results clarify the fundamental mechanism driving the improved HER performance of SWSe via strain modulation, offering theoretical insights for designing effective HER catalysts using defective Janus TMDs. Full article

(This article belongs to the Special Issue Novel Two-Dimensional Energy-Environmental Materials)

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13 pages, 18112 KiB

Open AccessArticle

First-Principles Study of Titanium-Doped B₇ Cluster for High Capacity Hydrogen Storage

by Haishen Huang, Guoxu Li, Zhenqiang Li, Tingyan Zhou, Ping Li, Xiude Yang and Bo Wu

Molecules 2024, 29(23), 5795; https://doi.org/10.3390/molecules29235795 - 7 Dec 2024

Viewed by 1056

Abstract

The geometrical structure, stability, electronic properties, and hydrogen storage capabilities of a titanium-doped B₇ cluster was calculated using density functional theory computations. The results show that the TiB₇ cluster is predicted to be stable under near-ambient conditions based on an ab initio molecular dynamic simulation. The transition state analysis found that the H₂ molecule can dissociate on the TIB₇ cluster surface to form a hydride cluster. The Ti atom within the TiB₇ cluster demonstrates an impressive capacity to adsorb up to five H₂ molecules, achieving a peak hydrogen storage mass fraction of 7.5%. It is worth noting that the average adsorption energy of H₂ molecules is 0.27–0.32 eV, which shows that these configurations are suited for reversible hydrogen storage under mild temperature and pressure regimes. In addition, calculations found that both polarization and hybridization mechanisms play pivotal roles in facilitating the adsorption of H₂ molecules onto the TiB₇ cluster. Our research results show that the TiB₇ cluster has potential for hydrogen storage applications under near-ambient conditions. Full article

(This article belongs to the Special Issue Novel Two-Dimensional Energy-Environmental Materials)

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17 pages, 3279 KiB

Open AccessArticle

Theoretical Study of the Magnetic Mechanism of a Pca21 C₄N₃ Monolayer and the Regulation of Its Magnetism by Gas Adsorption

by Dongqiu Zhao, Xiao Tang, Xueying Gao, Wanyan Xing, Shuli Liu, Huabing Yin and Lin Ju

Molecules 2024, 29(21), 5194; https://doi.org/10.3390/molecules29215194 - 2 Nov 2024

Viewed by 895

Abstract

For metal-free low-dimensional ferromagnetic materials, a hopeful candidate for next-generation spintronic devices, investigating their magnetic mechanisms and exploring effective ways to regulate their magnetic properties are crucial for advancing their applications. Our work systematically investigated the origin of magnetism of a graphitic carbon nitride (Pca21 C₄N₃) monolayer based on the analysis on the partial electronic density of states. The magnetic moment of the Pca21 C₄N₃ originates from the spin-split of the 2p_z orbit from special carbon (C) atoms and 2p orbit from N atoms around the Fermi energy, which was caused by the lone pair electrons in nitrogen (N) atoms. Notably, the magnetic moment of the Pca21 C₄N₃ monolayer could be effectively adjusted by adsorbing nitric oxide (NO) or oxygen (O₂) gas molecules. The single magnetic electron from the adsorbed NO pairs with the unpaired electron in the N atom from the substrate, forming a N_sub-N_ad bond, which reduces the system’s magnetic moment from 4.00 μ_B to 2.99 μ_B. Moreover, the NO adsorption decreases the both spin-down and spin-up bandgaps, causing an increase in photoelectrical response efficiency. As for the case of O₂ physisorption, it greatly enhances the magnetic moment of the Pca21 C₄N₃ monolayer from 4.00 μ_B to 6.00 μ_B through ferromagnetic coupling. This method of gas adsorption for tuning magnetic moments is reversible, simple, and cost-effective. Our findings reveal the magnetic mechanism of Pca21 C₄N₃ and its tunable magnetic performance realized by chemisorbing or physisorbing magnetic gas molecules, providing crucial theoretical foundations for the development and utilization of low-dimensional magnetic materials. Full article

(This article belongs to the Special Issue Novel Two-Dimensional Energy-Environmental Materials)

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12 pages, 2138 KiB

Open AccessArticle

Unusual Anomalous Hall Effect in Two-Dimensional Ferromagnetic Cr₇Te₈

by Yifei Ma, Rui Yao, Jingrui Wu, Zhansheng Gao and Feng Luo

Molecules 2024, 29(21), 5068; https://doi.org/10.3390/molecules29215068 - 26 Oct 2024

Cited by 1 | Viewed by 1387

Abstract

Two-dimensional (2D) materials with inherent magnetism have attracted considerable attention in the fields of spintronics and condensed matter physics. The anomalous Hall effect (AHE) offers a theoretical foundation for understanding the origins of 2D ferromagnetism (2D-FM) and offers a valuable opportunity for applications in topological electronics. Here, we present uniform and large-size 2D Cr₇Te₈ nanosheets with varying thicknesses grown using the chemical vapor deposition (CVD) method. The 2D Cr₇Te₈ nanosheets with robust perpendicular magnetic anisotropy, even a few layers deep, exhibit a Curie temperature (T_C) ranging from 180 to 270 K according to the varying thickness of Cr₇Te₈. Moreover, we observed a temperature-induced reversal in the sign of the anomalous Hall resistance, correlating with changes in the intrinsic Berry curvature. Additionally, the topological Hall effect (THE) observed at low temperatures suggests the presence of non-trivial spin chirality. Our findings about topologically non-trivial magnetic spin states in 2D ferromagnets provide a promising opportunity for new designs in magnetic memory spintronics. Full article

(This article belongs to the Special Issue Novel Two-Dimensional Energy-Environmental Materials)

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11 pages, 9938 KiB

Open AccessArticle

Mechanical and Lattice Thermal Properties of Si-Ge Lateral Heterostructures

by Liuhuan Zhao, Lei Huang, Ke Wang, Weihua Mu, Qiong Wu, Zhen Ma and Kai Ren

Molecules 2024, 29(16), 3823; https://doi.org/10.3390/molecules29163823 - 12 Aug 2024

Cited by 4 | Viewed by 1167

Abstract

Two-dimensional (2D) materials have drawn extensive attention due to their exceptional characteristics and potential uses in electronics and energy storage. This investigation employs simulations using molecular dynamics to examine the mechanical and thermal transport attributes of the 2D silicene–germanene (Si-Ge) lateral heterostructure. The pre-existing cracks of the Si-Ge lateral heterostructure are addressed with external strain. Then, the effect of vacancy defects and temperature on the mechanical attributes is also investigated. By manipulating temperature and incorporating vacancy defects and pre-fabricated cracks, the mechanical behaviors of the Si-Ge heterostructure can be significantly modulated. In order to investigate the heat transport performance of the Si-Ge lateral heterostructure, a non-equilibrium molecular dynamics approach is employed. The efficient phonon average free path is obtained as 136.09 nm and 194.34 nm, respectively, in the Si-Ge heterostructure with a zigzag and armchair interface. Our results present the design and application of thermal management devices based on the Si-Ge lateral heterostructure. Full article

(This article belongs to the Special Issue Novel Two-Dimensional Energy-Environmental Materials)

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11 pages, 6516 KiB

Open AccessArticle

Synthesis of Sulfur Vacancy-Bearing In₂S₃/CuInS₂ Microflower Heterojunctions via a Template-Assisted Strategy and Cation-Exchange Reaction for Photocatalytic CO₂ Reduction

by Aizhen Liao, Zhengchu Liu, Yiqing Wei, Qinghua Xie, Ting Kong, Maolin Zeng, Wenpeng Wang, Chao Yang, Linji Zhang, Yonggang Xu, Yong Zhou and Zhigang Zou

Molecules 2024, 29(14), 3334; https://doi.org/10.3390/molecules29143334 - 16 Jul 2024

Cited by 3 | Viewed by 1525

Abstract

The synthesis of the accurate composition and morphological/structural design of multielement semiconductor materials is considered an effective strategy for obtaining high-performance hybrid photocatalysts. Herein, sulfur vacancy (Vs)-bearing In₂S₃/CuInS₂ microflower heterojunctions (denoted Vs-In₂S₃/CuInS₂) were formed in situ using In₂S₃ microsphere template-directed synthesis and a metal ion exchange-mediated growth strategy. Photocatalysts with flower-like microspheres can be obtained using hydrothermally synthesized In₂S₃ microspheres as a template, followed by Ostwald ripening growth during the metal cation exchange of Cu⁺ and In³⁺. The optimal heterostructured Vs-In₂S₃/CuInS₂ microflowers exhibited CO and CH₄ evolution rates of 80.3 and 11.8 μmol g⁻¹ h⁻¹, respectively, under visible-light irradiation; these values are approximately 4 and 6.8 times higher than those reported for pristine In₂S₃, respectively. The enhanced photocatalytic performance of the Vs-In₂S₃/CuInS₂ catalysts could be attributed to the synergistic effects of the following factors: (i) the constructed heterojunctions accelerate charge-carrier separation; (ii) the flower-like microspheres exhibit highly uniform morphologies and compositions, which enhance electron transport and light harvesting; and (iii) the vs. may trap excited electrons and, thus, inhibit charge-carrier recombination. This study not only confirms the feasibility of the design of heterostructures on demand, but also presents a simple and efficient strategy to engineer metal sulfide photocatalysts with enhanced photocatalytic performance. Full article

(This article belongs to the Special Issue Novel Two-Dimensional Energy-Environmental Materials)

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8 pages, 1252 KiB

Open AccessArticle

Theoretical Design of Tellurium-Based Two-Dimensional Perovskite Photovoltaic Materials

by Chunhong Long and Peihao Huang

Molecules 2024, 29(13), 3155; https://doi.org/10.3390/molecules29133155 - 2 Jul 2024

Viewed by 1360

Abstract

In recent years, the photoelectric conversion efficiency of three–dimensional (3D) perovskites has seen significant improvements. However, the commercial application of 3D perovskites is hindered by stability issues and the toxicity of lead. Two–dimensional (2D) perovskites exhibit good stability but suffer from low efficiency. Designing efficient and stable lead–free 2D perovskite materials remains a crucial unsolved scientific challenge. This study, through structural prediction combined with first–principles calculations, successfully predicts a 2D perovskite, CsTeI₅. Theoretical calculations indicate that this compound possesses excellent stability and a theoretical efficiency of up to 29.3%, showing promise for successful application in thin–film solar cells. This research provides a new perspective for the design of efficient and stable lead-free 2D perovskites. Full article

(This article belongs to the Special Issue Novel Two-Dimensional Energy-Environmental Materials)

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12 pages, 6104 KiB

Open AccessArticle

Designing Organic Spin-Gapless Semiconductors via Molecular Adsorption on C₄N₃ Monolayer

by Dongqiu Zhao, Xiao Tang, Wanyan Xing, Yixin Zhang, Xueying Gao, Mengrui Zhang, Zhengao Xie, Xunwang Yan and Lin Ju

Molecules 2024, 29(13), 3138; https://doi.org/10.3390/molecules29133138 - 1 Jul 2024

Cited by 3 | Viewed by 1166

Abstract

Spin-gapless semiconductor (SGS), a class of zero-gap materials with fully spin-polarized electrons and holes, offers significant potential for high-speed, low-energy consumption applications in spintronics, electronics, and optoelectronics. Our first-principles calculations revealed that the Pca21 C₄N₃ monolayer exhibits a ferromagnetic ground state. Its band structure displays SGS-like characteristics, with the energy gap between the valence and conduction bands near the Fermi level in the spin-down channel much smaller than the one in the other spin channel. To enhance its SGS properties, we introduced electrons into the Pca21 C₄N₃ monolayer by adsorbing the CO gas molecule on its surface. Stable gas adsorption (CO@C₄N₃) effectively narrowed the band gap in the spin-down channel without changing the band gap in the spin-up channel obviously. Moreover, injecting holes into the CO@C₄N₃ system could increase the net magnetic moments and induce an SGS-to-metallic phase transition, while injecting electrons into the CO@C₄N₃ system is able to lower the net magnetic moments and cause an SGS-to-half-metallic phase transition. Our findings not only underscore a new promising material for practical metal-free spintronics applications but also illustrate a viable pathway for designing SGSs. Full article

(This article belongs to the Special Issue Novel Two-Dimensional Energy-Environmental Materials)

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Review

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23 pages, 40626 KiB

Open AccessReview

Mechanistic Insights into Glycerol Oxidation to High-Value Chemicals via Metal-Based Catalysts

by Junqing Li, Ying Tu, Kelin He, Chao Chen, Lixing Liang, Chongze Ruan and Qitao Zhang

Molecules 2025, 30(6), 1310; https://doi.org/10.3390/molecules30061310 - 14 Mar 2025

Viewed by 1056

Abstract

The oxidation of glycerol offers a valuable route for producing high-value chemicals. This review provides an in-depth analysis of the current advancements and mechanistic insights into novel metal-based catalysts for glycerol oxidation. We discuss the catalytic roles of both precious metals (e.g., Pt, Pd, Au), noted for their high efficiency and selectivity, and cost-effective alternatives, such as Ni, Cu, and Fe. Bimetallic and metal oxide catalysts are highlighted, emphasizing synergistic effects that enhance catalytic performance. This review elucidates the key mechanism involving selective adsorption and oxidation, providing detailed insights from advanced spectroscopic and computational studies into the activation of glycerol and stabilization of key intermediates, including glyceraldehyde and dihydroxyacetone. Additionally, selective carbon–carbon bond cleavage to yield smaller, valuable molecules is addressed. Finally, we outline future research directions, emphasizing the development of innovative catalysts, deeper mechanistic understanding, and sustainable process scale-up, ultimately advancing efficient, selective, and environmentally friendly catalytic systems for glycerol valorization. Full article

(This article belongs to the Special Issue Novel Two-Dimensional Energy-Environmental Materials)

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