Article
Chemistry, Physical
Abdulmujeeb T. Onawole, Mustafa S. Nasser, Ibnelwaleed A. Hussein, Mohammed J. Al-Marri, Santiago Aparicio
Summary: Shale gas, primarily methane, is currently being developed to meet global energy demands. Using Density Functional Theory (DFT) and Molecular Dynamics (MD) techniques, researchers studied methane transport in shale pores and found that methane predominantly undergoes physisorption on the interface, with stronger adsorption on the kaolinite region.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Changchun Sun, Chao Wang, Haijiao Xie, Guangting Han, Yuanming Zhang, Haiguang Zhao
Summary: A highly active electrocatalyst composed of 2D CoSe2/Co3S4 heterostructured nanosheets and Co3O4 nanofibers is presented for hydrogen production. The heterostructures promote the growth of 2D structure due to the different reaction rates between ion exchange and redox reactions. The electrocatalysts based on CoSe2/Co3S4@Co3O4 exhibited low overpotentials and excellent long-term stability.
Article
Chemistry, Multidisciplinary
Tao Xu, Tao Qian, Jie Wang, Hiroyuki Hirakata, Takahiro Shimada, Takayuki Kitamura
Summary: This study presents a new design principle to achieve atomic-scale polar topological structures in 2D materials through defects. It expands the range of polar topology from perovskite oxides to 2D materials and enables the exploration of high-density topological configurations for meron/skyrmion-based functional nanodevices.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Multidisciplinary Sciences
Pengsen Zhao, Guifa Li, Haizhong Zheng, Shiqiang Lu, Ping Peng
Summary: The contribution of defect structure to the catalytic property of alpha-MnO2 nanorod is investigated using microfacet models and bulk models with high Miller index through first-principles calculations. The results show that the surface energy of microfacet models is higher than that of bulk models, indicating stronger chemical activity. Research on electronic structure reveals that the excellent chemical activity of microfacet structure is mainly due to proper hybridization in p and d orbitals.
SCIENTIFIC REPORTS
(2021)
Article
Engineering, Chemical
Liang Shen, Jiabao Gong, Yifang Liu, Erle Qiao
Summary: The study investigates the impact of three cationic surfactants with different head group structures on the flotation performance of kaolinite using the DFT method. The calculated results reveal that increasing the number of substituents in the dodecylamine head group significantly enhances its surface and head group charge. Dodecylamine exhibits the strongest electron attraction ability and the strongest interaction with kaolinite due to its lowest LUMO orbital energy. The calculated results of solvent-accessible surfaces, head group charge, and the number of bonds between the collector and kaolinite show good consistency with the actual flotation results, which can be used as screening criteria for kaolinite flotation collectors.
Article
Chemistry, Physical
Jianli Chen, Shuoshuo Zang, Kaiyue Gao, Chengming Zhang, Xiufang Wang, Hewen Liu
Summary: In this study, a novel ultrathin 2D/2D heterostructure, Vo-Bi12O17Br2/ZnCr-LDHs, was prepared for photocatalytic reduction of N2 to NH3. The optimized Vo-BZ heterostructure showed a significantly higher ammonia production rate compared to pure ZnCr-LDHs and Vo-Bi12O17Br2. This enhancement can be attributed to the intimate contact interface, matching bandgap structure, shortened migration distance, and improved separation and transfer efficiency of hole-electron pairs and light adsorption ability.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Liuru Fang, Yao Guo, Shiding Zhang, Yuepeng Lv, Yuanbin Xue, Xiaojing Bai, Jianxin Li, Changwei Lai, Yuhua Wang
Summary: In this study, Cs2AgBiBr6/M3C2 heterostructures were constructed and characterized using density functional theory (DFT) and experimental studies. The results showed that AgBiBr3/M3C2 heterostructures exhibited superior interfacial properties compared to Cs2BiBr3/M3C2 heterostructures, with smaller interfacial distance, higher binding energy, and better charge transfer ability. Among the AgBiBr3/M3C2 heterostructures, AgBiBr3/Ti3C2 and AgBiBr3/Zr3C2 showed the best binding energy and charge transfer ability. Furthermore, all the constructed heterostructures showed improved light absorption coefficient, broadened visible light absorption range, and reduced effective mass of the charge carriers. The experimental synthesis of Cs2AgBiBr6/Ti3C2 composite materials confirmed the feasibility of the theoretical models. These results provide valuable theoretical guidance for developing high-performance Cs2AgBiBr6/M3C2 heterostructures in optoelectronic perovskite devices.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Yuguang Chao, Peng Zhou, Jianping Lai, Weiyu Zhang, Huawei Yang, Shiyu Lu, Hui Chen, Kun Yin, Menggang Li, Lu Tao, Changshuai Shang, Meiping Tong, Shaojun Guo
Summary: The design of Ni1-xCoxSe2-C/ZnIn2S4 hierarchical nanocages with 2D/2D hetero-interfaces significantly enhances the separation and transfer of photo-generated charge carriers, leading to remarkable H-2 releasing photocatalytic activity under visible light irradiation.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Chemistry, Physical
Khang D. Pham, Thanh-Dung Hoang, Qui-Thanh Nguyen, Duc-Quang Hoang
Summary: Recently, 2D materials, including TMMC GeS, GeSe, SnS, and SnSe monolayers, have been investigated as potential sensing materials for SO2. However, their transport properties, sensitivity, and recovery times after SO2 adsorption have not been reported. In this study, we found that the recovery times of pristine GeS, GeSe, SnS, and SnSe monolayers are too short, suggesting limited application potential. Interestingly, doping the SnSe monolayer with transition metals (Cr, Mn, or Fe) significantly improves the recovery time and enables the design of a reusable SO2 gas sensor with high sensitivity.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Engineering, Environmental
Peng Zhou, Xiangzhou Li, Jun Zhou, Zhiyuan Peng, Liqun Shen, Wenshen Li
Summary: This study constructed a Fructus Aurantii Immaturus residue biochar (FRB) structural model and clarified the adsorption mechanism of FRB for methylene blue (MB) at the molecular level. The results showed that FRB prepared by NaOH activation had abundant functional groups and higher adsorption capacity for MB. The adsorption mechanism relied on the interaction between the functional groups in FRB and the amino groups in MB.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2023)
Article
Chemistry, Physical
Anton Kasprzhitskii, Georgy Lazorenko, Dzmitry S. Kharytonau, Maria A. Osipenko, Aliaksandr A. Kasach, Irina I. Kurilo
Summary: The interaction between amino acids and clay minerals has been studied, and the carboxyl group is found to play a crucial role in this process. Strong hydrogen bonds are formed between the H-atom of the carboxyl group and the O-atom of the hydroxyl surface. Additional hydrogen bonds can also be formed between the N-atom of the amino group and the surface -OH groups. The adsorption energy is higher on the hydroxyl surface compared to the siloxane surface.
APPLIED CLAY SCIENCE
(2022)
Article
Crystallography
Osiris Salas, Eric Garces, Luis Fernando Magana
Summary: Using first-principles molecular dynamics simulations, the adsorption of CO and CO2 molecules on the surfaces of MoP2 and NbP2 2D materials was investigated. It was found that both surfaces can adsorb CO molecules but not CO2. The adsorption energies on MoP2 and NbP2 surfaces were 0.9398 eV and 0.9017 eV, respectively. Additionally, significant changes in the optical properties of the materials were observed after CO adsorption in the ultraviolet region.
Article
Chemistry, Physical
Yongsheng Yu, Mengnan Yang, Zhaoli Yan, Tiantian Li, Qiangshan Jing, Peng Liu, Bing Xu, Jianliang Cao
Summary: Hierarchically porous structures were created by regulating the size and surface charge through adjusting the ratios of silica and gamma-AlOOH nanosheets. These hierarchically porous nanosheets showed significantly greater surface areas and pore volumes compared to natural kaolinite, leading to higher adsorption capacities for Congo red dye. This study highlights the potential of diverse kaolinite-based hierarchically porous nanosheets as advanced functional materials in various fields.
APPLIED CLAY SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Surjit Bhai, Bishwajit Ganguly
Summary: In this study, the adsorption of DNA nucleobases on silicene surface was investigated. The binding affinity of the nucleobases followed the order of C > G > T > A. The spectral analysis showed that the variations in infrared and Raman vibrational frequencies can be utilized for monitoring and detecting nucleic acid biomarkers adsorbed on the 2D silicene surface.
STRUCTURAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Eleni Gianni, Milan Psenicka, Katerina Mackova, Eva Scholtzova, Lubos Jankovic, Martin Mares, Dimitrios Papoulis, Miroslav Pospisil
Summary: A new structural point of view for explaining the morphology of halloysite is proposed in this study, supported by various analytical techniques and computational calculations. The preferred rolling mechanism of halloysite is found to be based on a two-two type structure, where the distance between two Si tetrahedra in one sheet is undertaken by two oxygen atoms bonded to different Al octahedra.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Review
Chemistry, Multidisciplinary
Ying Feng, Miao An, Yang Liu, Muhammad Tariq Sarwar, Huaming Yang
Summary: This review provides an overview of chemically driven micro/nanorobots, including their material properties, preparation, driving forms, and mechanisms. It summarizes the current research status of these robots in various biomedical applications and analyzes the possible safety issues. Finally, challenges and future directions of chemically driven micro/nanorobots are presented.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Jie Wang, Yuhang Meng, Zhiyi Jiang, Muhammad Tariq Sarwar, Liangjie Fu, Huaming Yang
Summary: The overuse or abuse of antibiotics has led to serious health problems. In recent decades, some nanoclay minerals have been proven to possess antibacterial properties. This study enhanced the antibacterial ability of pure clay by creating more edge surfaces on kaolinite and clarified the antibacterial mechanism at the atomic level.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Nanoscience & Nanotechnology
Weimin Xie, Xiaozheng Liang, Hao Wang, Xiaoguang Zhao, Yili Tang, Mingjie Wu, Huaming Yang
Summary: In this study, a novel and efficient strategy to synthesize nanocellulose/clay/sodium alginate (CRS) macrofibers with high strength, great toughness, and flame retardancy was reported. The anisotropic structure of the fibers, achieved by arranging and orienting nanoclay, resulted in excellent mechanical and thermal functional properties. This facile and high-efficiency strategy has the potential for scalable manufacturing of high-strength, super tough, and flame-retardant fibers.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Zehao Xiao, Chang Lu, Jie Wang, Yinyin Qian, Bowen Wang, Qiang Zhang, Aidong Tang, Huaming Yang
Summary: Sulfion oxidation reaction has the potential to replace the slow water oxidation reaction, saving power consumption and purifying sulfion-rich environmental wastewater. Bifunctional Co3S4 nanowires are used to assemble a hybrid seawater electrolyzer, enabling both anodic sulfion oxidation and cathodic seawater reduction with ultra-low power consumption, saving energy consumption over 70% compared to traditional water splitting systems.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Engineering, Mechanical
Kun Yu, Xi Shang, Xiaoguang Zhao, Liangjie Fu, Xiaochao Zuo, Huaming Yang
Summary: This study aims to develop a high frictional stability friction material using Basalt fiber (BF). The results demonstrate that the BF can improve the mechanical, thermal properties and coefficient of friction (COF) of the brake material while enhancing the frictional stability. The mechanism of frictional stability of BF is explained in detail at both macro and micro levels.
TRIBOLOGY INTERNATIONAL
(2023)
Article
Nanoscience & Nanotechnology
Caihong Yang, Ying Zhang, Yicheng Hua, Huanwen Wang, Aidong Tang, Huaming Yang
Summary: Researchers achieved uniform sodium deposition by using halloysite nanotubes as insulated scaffolds and introducing Ag nanoparticles as sodiophilic sites. The presence of Ag greatly increased the binding energy of sodium on HNTs/Ag. The coordination between HNTs and Ag contributed to high Coulombic efficiency, long lifespan, and remarkable cycle stability in Na metal full batteries.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Inorganic & Nuclear
Hao Wang, Wenxin Bao, Muhammad Tariq Sarwar, Luyuan Tian, Aidong Tang, Huaming Yang
Summary: The geometric configuration of metal cations in inorganic enzyme mimics determines their catalytic behaviors, and optimizing their configuration is a challenge. In this study, we found that kaolinite, a layered clay mineral, can optimize the cationic configuration in manganese ferrite. The exfoliated kaolinite induces the formation of defective manganese ferrite and significantly enhances its enzyme-mimicking activities.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Qihang Zhao, Chao Gao, Lirong Hou, Huaming Yang
Summary: In this study, phosphate-functionalized Co3O4/kaolinite (P-Co3O4/Kaol) catalysts were prepared and used for the degradation of environmental pollutants using peroxymonosulfate (PMS). The presence of phosphate enhanced the adsorption of PMS and the electron transfer of Co2+/Co3+ cycles, resulting in superior catalytic performance and stability of P-Co3O4/Kaol. Additionally, the ·OH radical was identified as the dominant reactive species for the degradation of Orange II. This work provides a novel preparation strategy for functionalized nanoclay-based catalysts for effective pollutant degradation.
INORGANIC CHEMISTRY
(2023)
Article
Nanoscience & Nanotechnology
Xiaoguang Zhao, Yili Tang, Jie Wang, Yihang Li, Daokui Li, Xiaochao Zuo, Huaming Yang
Summary: This work focuses on enhancing the capacity of light-driven phase change materials (PCMs) for capturing, converting, and storing solar energy by combining PCMs with supporting structural materials and photothermal materials. Through the ingenious design of hierarchical porous composite aerogels (PEPG) as supporting materials, a superior encapsulation rate and high phase change enthalpy of paraffin wax (PW) are achieved. Additionally, transparent PW is demonstrated to efficiently convert sunlight into heat and store the accumulated heat. The findings of this study provide design principles for high-efficiency solar-thermal conversion materials.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Inorganic & Nuclear
Menghan Yu, Li Feng, Yicheng Hua, Aidong Tang, Huaming Yang
Summary: Understanding the intermolecular forces between noncrystalline minerals and organic matter is crucial for developing efficient water treatment materials. With the increased concentration of dissolved organic matter in aquatic ecosystems, there is a need to understand the chemical processes and adsorption mechanisms of organic matter on natural minerals. However, studying these processes is challenging due to the complexity of organic matter structure and environmental systems.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Jie Wang, Liangjie Fu, Huaming Yang
Summary: This study investigated the interlayer bonding, structure evolution, and energetics of methanol intercalated kaolinite (Kaol) using density functional theory (DFT) calculation and experimental characterizations. The intercalation process is energy-consuming and is affected by the presence of dimethyl sulfoxide (DMSO). The formation energy from intermediate structures to final structures is reduced under the participation of water.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Yinyin Qian, Binghui Zhou, Qiang Zhang, Huaming Yang
Summary: We synthesized heterojunction structures of Co9S8/Ni3S2 nanowire arrays and amorphous goethite particles as efficient and stable bifunctional electrocatalysts for electrochemical overall water splitting. The interfacial charge inhomogeneity caused by the heterojunction contact generates a built-in electric field, favoring the hydrogen/oxygen evolution reactions. FeOOH/Co9S8/Ni3S2 exhibits impressive catalytic activity for the oxygen evolution reaction, achieving a large current density at low overpotential, and shows excellent stability for 1440 hours. Furthermore, the bifunctional FeOOH/Co9S8/Ni3S2 catalysts achieve an excellent OWS output.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Caihong Yang, Ying Zhang, Xiongbo Dong, Huanwen Wang, Aidong Tang, Huaming Yang
Summary: This study demonstrates the excellent electrochemical performance of hybrid sodium metal anodes (Na@HNTs) prepared by introducing natural clay halloysite nanotubes. The Na@HNTs anodes provide a fast and continuous channel for electron and Na+ transport, leading to stable and improved electrode performance.
JOURNAL OF POWER SOURCES
(2023)
Article
Chemistry, Multidisciplinary
Qianqian Liu, Hao Wang, Xiaozheng Liang, Yili Tang, Huaming Yang
Summary: A montmorillonite-copper cysteamine (MCC) composite was formed by loading copper cysteamine (CC) onto montmorillonite (MMT), which exhibited enhanced fluorescence properties. This enhancement was attributed to electron transfer, improved structural stability, and a nonradiative deactivation process.
CHEMICAL COMMUNICATIONS
(2023)
Review
Chemistry, Multidisciplinary
Yinyin Qian, Huaming Yang
Summary: With the rapid development of two-dimensional (2D) materials, their potential applications in optics, electronics, chemistry, and biomedicine are highly anticipated. However, the microscopic mechanisms and dynamics of their bioapplications are still unclear. Theoretical computations, such as density functional theory (DFT), have played an important role in predicting and exploring the role of 2D materials in biological applications. This review highlights the theoretical calculations of 2D materials in bioimaging, biosensing, disease diagnosis, drug delivery, and disease treatment.
