Article
Chemistry, Physical
Dian Yang, Nannan Han, Rui Gao, Yingchun Cheng
Summary: This study reveals that transition metal doped black phosphorene, particularly with Au, Ag, and Pt dopants, shows enhanced stability and improved performance for gas sensing and catalysis applications. Among them, Au-2P and Ag-2P are capable of maintaining excellent catalytic activity under strain and can be used for NO gas detection.
APPLIED SURFACE SCIENCE
(2022)
Article
Engineering, Environmental
T. Kaewmaraya, L. Ngamwongwan, P. Moontragoon, W. Jarernboon, D. Singh, R. Ahuja, A. Karton, T. Hussain
Summary: Green phosphorus and its monolayer variant, GreenP, are new members of 2D phosphorus polymorphs with high stability, tunable bandgap, excellent electronic transport, and anisotropic properties. Gas-sensing characteristics show stronger adsorption of NO, NO2, CO, and CO2 on GreenP, while NH3 and H2O are weakly physisorbed. Sulfur doping can enhance NO2 adsorption, leading to increased sensitivity in sensing devices.
JOURNAL OF HAZARDOUS MATERIALS
(2021)
Article
Chemistry, Physical
Jia-Jin Li, Xiaoqiong Qi, Fang Xie, Dan Wu, Zhi-Qiang Fan, Xing-Qian Cui
Summary: The performance of blue phosphorene as a gas sensor can be improved through the assistance of metal atoms. Metal-decorated blue phosphorene exhibits excellent adsorption capacity for methane gas, and this capacity is not easily disrupted by magnetic fields. Adsorption of methane gas can modulate the spin-polarized band gaps and magnetic moments of certain metal-decorated blue phosphorene, making them suitable for sensitive methane gas detection.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Yaoyu Yin, Yanbai Shen, Sikai Zhao, Jinzhou Bai, Yaozhong Qi, Cong Han, Dezhou Wei
Summary: Noble metal-doped ZnSnO3 nanocubes were prepared via a one-step hydrothermal route and their ethanol sensing properties were investigated. The Ag-ZnSnO3 nanocubes showed the highest response to ethanol gas with great potential for practical applications.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Materials Science, Multidisciplinary
Aditya Tiwari, Anish Ajit Apte, Sai Kiran Dyavadi, Ethiraja Sampath Kumaran Balaji, Naresh Bahadursha, Sayan Kanungo
Summary: For the first time, the effects of non-metallic Boron (B), Arsenic (As) substitutional doping, and co-doping on the adsorption of Carbon Monoxide (CO), Sulphur Monoxide (SO), and Nitrogen Monoxide (NO) on monolayer Phosphorene (Ph) have been extensively studied. The dopant positions and molecular orientations significantly influence the adsorption strength and charge transfer. B doping increases the adsorption strength for all monoxides, while As doping increases CO and NO adsorption but reduces SO adsorption. B/As co-doping shows a significant increase in CO/NO adsorption and a moderate increase in SO adsorption. The co-doping exhibits a shorter recovery time and increased charge transfer after NO adsorption.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Si -Dun Wang, Jiao-Jiao Chen, Tong-Mei Ma, Xiao-Na Li, Sheng-Gui He
Summary: Using state-of-the-art mass spectrometry and the newly discovered single-electron mechanism (SEM), we experimentally determined that vanadium-aluminum oxide clusters V4-xAlxO10-x- (x = 1-3) can catalyze the reduction of NO by CO, and theoretically confirmed that the SEM plays a dominant role in this catalysis. This finding is a significant advancement in cluster science, demonstrating the indispensability of noble metals in NO activation mediated by heteronuclear metal clusters. The results provide new insights into the SEM and its cooperative communication between V and Al, which promote electron transfer and facilitate the reduction reaction.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Tingting Liang, Jingpei Xie, Aiqin Wang, Douqin Ma, Zhiping Mao, Jian Wang, Haisheng Li
Summary: This study investigated the effects of atom doping on the structural characteristics and hydrogen evolution reaction (HER) performance of black phosphorene (BP), a potential electrocatalyst material. The results showed that the doping of metal atoms, especially Fe, improved the electronic properties and significantly enhanced the HER performance. This research provides theoretical significance for the design of high-efficiency HER electrocatalysts.
APPLIED SURFACE SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Guo-Xiang Chen, Rui-Xue Wang, Han-Xiao Li, Xiao-Na Chen, Guo An, Jian-Min Zhang
Summary: The study demonstrates that metal-decorated blue phosphorene exhibits enhanced adsorption capability for gas molecules, primarily through chemisorption. When it comes to H2S molecules, metal-decorated blue phosphorene may not be effective in improving adsorption capabilities.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2021)
Editorial Material
Biochemistry & Molecular Biology
Elham Zare, Ghasem Rezaei, Behrooz Vaseghi
Summary: In this study, the adsorption of H2S gas on transition metal doped phosphorene monolayer was investigated using density functional theory. The authors found that certain transition metal doped phosphorene systems were more favorable for H2S adsorption. However, their calculations did not consider the spin-polarized effect, unlike our study which revealed the magnetic nature of the doped systems that requires consideration of spin-polarized effect.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Optics
Vladislav V. Serov, Joshua Cesca, Anatoli S. Kheifets
Summary: In this study, we systematically theoretically investigate strong field tunneling ionization of noble-gas atoms from He to Kr using elliptically polarized laser pulses in the attoclock setup. Our results suggest that the attoclock offset angle is entirely attributed to the Coulomb field of the ion remainder.
Article
Engineering, Electrical & Electronic
Hong Xu, Xianxian Tu, Xiaohua Wang, Xin Liu, Guohong Fan
Summary: The study demonstrates that metal-doped C24N24 enhances the adsorption capability of gases on fullerene surfaces, with K- and Na-doped C24N24 showing the strongest adsorption capacity for NO2 gas, resulting in significant changes in band gap and charge transfer. As a result, they exhibit high selectivity in NO2 detection.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2021)
Article
Chemistry, Physical
K. V. Sai Srinivasan, Aqshat Seth, Dhammapada Mohapatra, Shreyas Ramachandran, Ravindran Sujith
Summary: This study theoretically investigated the effect of iron decoration on three defective phosphorene systems for hydrogen storage. The results showed that the Fe-decorated DV-5|8|5-1 system exhibited higher hydrogen adsorption energy, and the magnetic moment played an important role in hydrogen adsorption.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Analytical
Liupeng Zhao, Xueqin Gong, Wei Tao, Tianshuang Wang, Xiaomin Liu, Fangmeng Liu, Xu Yan, Chenguang Wang, Peng Sun, Geyu Lu
Summary: The challenge of low-valence cation doping in SnO2 materials lies in the detrimental effect of sharply elevated baseline resistance on sensor stability and signal acquisition. However, homovalent doping has little impact on resistance but the effective dopant is scarce. It has been found that the non-metallic element Se readily forms cationic SeSn defects in SnO2, improving sensitivity of SnO2-based sensors with a moderate increase in baseline resistance. The sensitivity enhancement is attributed to the higher activity of adsorbed oxygen on the surface of Se-doped SnO2, allowing for sufficient sensing-reactions and charge transfer at high temperatures.
SENSORS AND ACTUATORS B-CHEMICAL
(2023)
Article
Chemistry, Physical
Liangbing Ge, Zhengping Fu, Yalin Lu
Summary: Searching for electrocatalysts with excellent hydrogen evolution reaction (HER) performance is crucial for the development of clean hydrogen energy. This study theoretically investigates the HER activity of Janus 2H-VSSe with and without non-noble metal element doping. The results show that doping As and Si atoms in the S or Se sites and C and Ge atoms in the Se site of VSSe greatly enhance the HER performance of the basal plane, resulting in hydrogen adsorption free energy close to zero.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Yongfeng Qu, Jijun Ding, Haixia Chen, Jianhong Peng
Summary: The effect of Pd and Pt atoms on the adsorption properties of graphene towards CO, H2S, and SO2 gas molecules was investigated, revealing that Pt decorated graphene is more sensitive to the three gas molecules.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2021)
Article
Chemistry, Physical
Kun Lu, Tianyu Wang, Xin Li, Linling Dai, Jiuren Yin, Yanhuai Ding
Summary: The study demonstrates the great potential of monolayer C-568 as an attractive anode material for Lithium-ion batteries, with high stability, high theoretical capacity, and low diffusion barrier, making it promising for high power density and good rate capacity LIBs applications.
FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES
(2022)
Article
Chemistry, Physical
Ji Zhou, Wenwu Jiang, Jinfeng Peng, Yanhuai Ding
Summary: In this study, a nanosized sepiolite/Cu2O/Cu ternary composite anode was successfully prepared using natural clay sepiolite as a template, showing excellent electrochemical performance.
Article
Materials Science, Multidisciplinary
Chu Xiao, Jinfeng Peng, Yanhuai Ding, Fen Xiao
Summary: In this paper, the morphology, elastic constants, and Young's moduli of monolayer BSi, both raw and doped with C, N, P, and S, were investigated using first principle density functional theory (DFT) calculation. The results showed that monolayer BSi exhibited anisotropic mechanical properties and that the doping of C, N, P, and S affected the value and distribution of Young's modulus.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Engineering, Electrical & Electronic
Yi Han, Wenwu Jiang, Jing Jiang, Ji Zhou, Yanhuai Ding
Summary: In this study, ultrafine Co9S8 nanoparticles derived from ZIF-67 were used to enhance the electrochemical performance of N-doped carbon nanofibers (CNFs), resulting in improved Li-storage capacity and rate capability.
JOURNAL OF ELECTRONIC MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Y. Ding, T. Liu, Y. Jiang, J. Zhou, Z. Zhou, J. Sun, J. Peng
Summary: In this study, inorganic porous materials with low thermal conductivity and high flame resistance were fabricated from sodium titanate nanobelts, showing great potential for applications in fire-proof fabrics, high-temperature gas filtration, and heat insulation interlayers.
MATERIALS TODAY NANO
(2022)
Article
Chemistry, Physical
Ji Zhou, Zuozhang Wang, Ana C. S. Alcantara, Yanhuai Ding
Summary: This study employed molecular dynamics simulations to investigate the adsorption behavior of sepiolite towards hazardous gases such as NH3, H2S, and SO2. The adsorption capacity of sepiolite for these gases was found to be in the order of SO2 > H2S > NH3. The different gas molecules showed distinct atomic configurations in the channel nanopores of sepiolite and their diffusion coefficients were affected by the ratio of gas to water molecules. This study provides new perspectives for understanding the adsorption properties of sepiolite.
Article
Chemistry, Physical
Wei Zhang
Summary: In this study, a new drug delivery method, Fe and N decorated graphene (Fe-N-Graphene), is proposed based on density functional theory, which shows high performance in the transportation of β-lapachone anti-cancer drugs. Fe-N-Graphene exhibits high adsorption energies and low binding energies for β-lapachone molecules, indicating its stability during drug transportation and potential for drug release. This work demonstrates the promising application of Fe-N-Graphene as a drug delivery system for β-lapachone in cancer treatment.
Article
Materials Science, Multidisciplinary
Yanhuai Ding, Cong Zhang, Wenbin Liao, Jinfeng Peng
Summary: In this paper, TiO2 nanoparticles were used to improve the mechanical properties of PU nanofibers through electrospinning technology. The elastic modulus of a single PU nanofiber was measured using in-situ three-point bending test based on atomic force microscopy (AFM). Furthermore, the electrochemical properties of electrospun TiO2-modified PU nanofibers as separators for Li-ion batteries were investigated. The results show that the mechanical properties of TiO2-modified PU nanofibers were enhanced by ultrafine TiO2 nanoparticles. The TiO2-modified PU separators exhibited good rate capability and cycling performance in Li-ion batteries compared to the raw ones.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2023)
Article
Chemistry, Physical
Lilong Zhang, Ge Meng, Wei Zhang, Xiaoxian Li, Zedong Zhang, Mingde Yang, Yulong Wu, Dingsheng Wang, Yadong Li
Summary: A composite dual-site Ru single-atom/Ru nanoparticle catalyst was designed to efficiently catalyze the hydrogenation of levulinic acid (LA) and the oxidation of 5-hydroxymethyl furfural (HMF) in a specific solvent system, enabling easy separation of the products. This opens up new possibilities for the design of dual-site catalysts to promote the oriented conversion of complex substrates and facilitate product separation.
Article
Engineering, Mechanical
Yanhuai Ding, Shuangshuang Zhang, Xinrui Luo, Ji Zhou
Summary: In this study, large ZnO/C nanosheets were used to protect asphalt from UV irradiation and delay its deterioration. Atomic force microscopy was used to characterize the morphology and adhesion properties of the ZnO/C nanosheet-modified asphalt material at the nanoscale. The results showed that the addition of ZnO/C nanosheets suppressed the increase in flaws and hindered the change in adhesion properties caused by UV irradiation.
SURFACE TOPOGRAPHY-METROLOGY AND PROPERTIES
(2023)
Article
Materials Science, Multidisciplinary
Wei Zhang, Yang Cui, Chuanhui Zhu, Biyi Huang, Yaolin Lou, Shubin Yan
Summary: BeN4 is a novel two-dimensional nanomaterial with anisotropic Dirac cones. The surface functionalized BeN4 undergoes adsorbing-induced demetallation, reducing its chemical stability. To address this issue, coating BeN4 with graphene is proposed to prevent unwanted surface reactions. In the graphene/BeN4 heterostructure, the electronic properties of BeN4 are well preserved, and the suitable band alignment maintains the anisotropic transport capacity of BeN4.
Article
Materials Science, Multidisciplinary
Peisheng Yin, Henian Cai, Wenbin Liao, Xiancheng Deng, Jiajun Wu, Hao Qu, Zuihao Chen, Yanhuai Ding
Summary: This study presents an innovative flame-resistance geopolymer coating for timber by utilizing low-melting point glass powders. The results show that the composite coatings not only provide flame-retardant properties but also enhance the mechanical strength of the timber. Additionally, the use of methyl silicone oil enables the construction of a hydrophobic surface, greatly improving the durability of the geopolymer coating. This work provides a novel insight into the design of flame-resistance coatings for inflammable materials.
JOURNAL OF MATERIALS SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Wei Zhang, Yang Cui, Chuanhui Zhu, Biyi Huang, Yaolin Lou, Shubin Yan
Summary: The tunable electronic properties of two-dimensional γ-GeSe through strain engineering were investigated using density-functional calculations. It was found that uniaxial strains can alter the band structure and create a new conduction band minimum (CBM) due to the active p orbitals of Ge atoms. Additionally, the effective mass distribution of electrons changes from isotropic to anisotropic under strain engineering. The study also showed that pristine γ-GeSe has high electron mobility, which can be switched on/off (415.1/0-25 cm2s 1v 1) by applying strains. These findings enhance our understanding of the controllable electronic properties in stretchable γ-GeSe monolayers and highlight their potential applications in strain-responsive electronic devices.
MATERIALS CHEMISTRY AND PHYSICS
(2023)
Article
Nanoscience & Nanotechnology
Fu Xu, Yizhou Liu, Botao Dai, Yanhuai Ding, Celal Kursun, Meng Gao
Summary: In this study, an in-situ tensile platform coupled with a nanoindenter was used to investigate the continuous loading and creep behaviors of Cu50Zr50 metallic glass film under different pre-tensile strains. The volume, activation volume, and relaxation time spectrum of shear transformation zones were determined based on models. The results showed that all three factors increase with pre-tensile strain.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2023)
Article
Materials Science, Multidisciplinary
Yanhuai Ding, Wenwu Jiang, Xianqiong Tang
Summary: This study employed density functional theory (DFT) calculation to investigate the mechanical properties of cobalt sulphides, especially the final products of lithiation/sodiation of Co9S8. The results provide insights into the electrochemical performance of Co9S8 material as an anode material for Li- and Na-ion batteries during the cycling process.
BULLETIN OF MATERIALS SCIENCE
(2022)