Article
Chemistry, Multidisciplinary
Cora Moreira Da Silva, Armelle Girard, Yann Le Bouar, Frederic Fossard, Diana Dragoe, Francois Ducastelle, Annick Loiseau, Vincent Huc
Summary: The use of surfactant in colloidal synthesis is known to control the size and shape of metallic nanoparticles, but its influence on the NP structure is not well understood. This study demonstrates that the surfactant can significantly modify the lattice parameter of crystalline particles. The lattice parameter expansion observed in NiPt nanoparticles covered by a mixture of oleylamine and oleic acid is not explained by crystal defects, twinning, oxidation, or atoms insertion.
Article
Chemistry, Physical
Fangkun Li, Zhengbo Liu, Caijian Liao, Xijun Xu, Min Zhu, Jun Liu
Summary: A reliable high-voltage Ni-rich cathode material has been successfully developed through a multifunctional modification strategy involving gradient engineering and surface lattice modulation. The cathode operates stably under high voltage and shows potential for pushing the development of lithium-ion batteries towards higher energy density.
ACS ENERGY LETTERS
(2023)
Article
Physics, Multidisciplinary
Esam H. Abdul-Hafidh, Mahmoud Abdel-Hafiez
Summary: A theoretical model has been constructed to study the bulk modulus 'B' of FCC nanoparticles and nanostructures. The relationship between B and the surface energy has been derived based on the dangling bond energy model. Experimental results show that as the shape changes from spherical to deformed, nanosolids become incompressible and B increases as the size decreases.
Article
Chemistry, Multidisciplinary
Feng Hu, Zong-Jie Guan, Gaoyuan Yang, Jia-Qi Wang, Jiao-Jiao Li, Shang-Fu Yuan, Gui-Jie Liang, Quan-Ming Wang
Summary: The study focuses on the boundary between molecular and metallic gold nanoclusters, presenting the synthesis and structural determination of the largest all-alkynyl-protected gold nanocluster, Au-156. The cluster's rod shape with concentric core structure displays metal-like electron dynamics, suggesting Au-156 as a key crossover cluster for the transition from molecular to metallic state. The shape of the cluster is identified as one of the crucial factors in determining the molecular or metallic nature of a gold nanocluster.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Materials Science, Multidisciplinary
Xin Wei, Da-Jun Shu
Summary: By combining the continuum elastic theory and first-principles calculations, the internal strain of face-centered-cubic (fcc) metal nanoparticles was systematically studied. The theoretical results, which took into account the surface anisotropy, were found to be consistent with previously reported experimental results across a wide range of nanoparticle sizes. Additionally, it was demonstrated that the largest internal strain of nanoparticles larger than 5 nm occurs in the last column of Group VIII (Ni/Pd/Pt) among fcc transition metals, which is correlated with the filling status of d-band electrons. Most fcc metal nanoparticles tend to contract with decreasing size, except for strontium, indicating that the majority of surfaces are dominated by positive surface stress.
Article
Optics
Linzhuang Xing, Ruipeng Wang, Hao Jia
Summary: Solar thermal conversion technology has gained attention for its ability to provide sustainable and clean energy generation. This study analyzed the optical properties of different metallic nanoparticles and nanorods and their impact on solar absorption efficiency factor (SAEF). The results provide valuable information for selecting optimal nanoparticles for solar energy harvesting.
Article
Chemistry, Analytical
Upenyu L. Muza, Lisa Ehrlich, Doris Pospiech, Albena Lederer
Summary: In this study, a novel photoreduction-based protocol was developed to functionalize imidazolium-containingionic polymers with gold nanoparticles. The characterization and analysis of the modified nanostructures were achieved using three-dimensional correlation thermal field-flow fractionation. The results demonstrated the suitability of this method for monitoring the thermostability and dynamics of metallic nanostructures.
ANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Jonathan M. Klan, Daniel K. Harper, Jonathan P. Ruffley, Xing Yee Gan, Jill E. Millstone, J. Karl Johnson
Summary: This study investigated the effects of oxidation degree and cation disorder on the electronic and optical properties of copper selenide using density functional theory. The findings show that the average optical band gap increases with oxidation, and only stoichiometric materials at x = 0 are semiconductors, with the electronic band gap generally increasing with disorder.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Materials Science, Multidisciplinary
Alberto Rivacoba
Summary: In this study, nonlocal effects in the scattering of a fast probe interacting with a metallic interface are investigated within the framework of a nonretarded local density hydrodynamic approach. Besides quantal effects in the electron-gas response, effects from the interface density profile are also taken into consideration. The relevance of both collective and single electron excitations in the excitation spectrum is studied. Decay of collective excitations into single electron ones is observed for probes at grazing incidence. These excitations, identified as secondary electrons emerging from the target, contribute to a repulsive force in agreement with experimental observations. Effects of momentum transfer on the deflection angle of the beam are also examined.
Article
Multidisciplinary Sciences
Qi Hu, Keru Gao, Xiaodeng Wang, Hongju Zheng, Jianyong Cao, Lingren Mi, Qihua Huo, Hengpan Yang, Jianhong Liu, Chuanxin He
Summary: The research shows that the size of Ru clusters affects their water dissociation activity, with subnanometric Ru clusters exhibiting stronger water dissociation ability and superior hydrogen evolution activity compared to single atoms and larger nanoparticles.
NATURE COMMUNICATIONS
(2022)
Article
Thermodynamics
Jingru Z. Benner, Rebecca C. Shannon, Wentao Wu, Lu Shen, Austen P. Metsack, Jingzhou Zhao
Summary: The study aims to investigate the thermal performance of micro-encapsulated phase change materials under different operating conditions, with a focus on the impact of encapsulation on their thermal behavior. Numerical simulations were conducted to analyze the convective heat transfer rate, energy absorption, latent heat ratio, energy density, and phase change duration. The results of this study could be utilized in the analysis of thermal energy storage systems, particularly in the charging and discharging processes.
APPLIED THERMAL ENGINEERING
(2022)
Article
Optics
Yehia Mansour, Yann Battie, Aotmane En Naciri, Nouari Chaoui
Summary: In this Letter, a new approach is proposed to determine the shape distribution of gold nanorods using real-time extinction spectroscopy measurements. The method allows for the extraction of aspect ratio distribution of Au colloids without prior information, and can be applied to monitor the change in nanoparticle shape during laser pulse exposure.
Article
Chemistry, Multidisciplinary
Huijuan Duan, Zuohui Cheng, Yongqiang Xue, Jinzhong Zhao, Meihong Yang, Zixiang Cui, Wenmei Gao, Shiyao Wang
Summary: The nano-effect plays a significant role in influencing the interfacial properties of nanoparticles, mainly consisting of the interfacial area effect and interfacial tension effect. As the particle size decreases, the nano-effect increases, leading to an increase in interfacial thermodynamic properties. When the radius is less than 10 nm, both interfacial area effect and interfacial tension effect impact the interfacial thermodynamic properties, resulting in deviations from linear relationships.
Article
Chemistry, Multidisciplinary
Oscar A. Douglas-Gallardo, Connor L. Box, Reinhard J. Maurer
Summary: The study focuses on the optical, electronic, and catalytic properties of metallic Mg nanoclusters and finds they can produce highly energetic hot electrons, promoting hydrogen dissociation reactions. Mg nanoclusters show promising potential for use in light-driven hydrogen storage and release.
Review
Chemistry, Physical
Zhicong He, Fang Li, Pei Zuo, Hong Tian
Summary: In recent years, there has been significant interest in resonance energy transfer involving noble metallic nanoparticles. This review summarizes the advancements in resonance energy transfer, which has been widely used in biological structures and dynamics. The presence of surface plasmons near noble metallic nanoparticles leads to strong surface plasmon resonance absorption and local electric field enhancement, making the resulting energy transfer useful in various applications such as microlasers, quantum information storage devices, and micro-/nanoprocessing. This review discusses the basic principles of noble metallic nanoparticles and highlights progress in resonance energy transfer, including fluorescence resonance energy transfer, nanometal surface energy transfer, plasmon-induced resonance energy transfer, metal-enhanced fluorescence, surface-enhanced Raman scattering, and cascade energy transfer. The review concludes with an outlook on the development and applications of this transfer process, offering theoretical guidance for distance distribution analysis and microscopic detection.
Article
Engineering, Environmental
Xin Ye, Minquan Chen, Wei Wang, Junhuang Shen, Junbin Wu, Wei Huang, Lishan Xiao, Xiangyu Lin, Zhi-Long Ye, Shaohua Chen
Summary: Utilizing the strong acidity of WAC wastewater, fluidized struvite crystallization technology offers a cost-effective solution for treating phosphate-rich wastewater, with higher P recovery rate and lower chemical consumption.
Review
Environmental Sciences
Muhammad Bilal Shakoor, Zhi-Long Ye, Shaohua Chen
Summary: Biochar has been intensively studied for its potential applications in agricultural and environmental fields, particularly in recovering nutrients from wastewater. Engineered biochar with enhanced properties has been developed for better adsorption potential of nutrients in wastewater, and various modification methods have been reviewed for improving its adsorption capacity. The future prospects of using engineered biochar for phosphate and ammonium recovery from wastewater are promising, indicating its potential for sustainable and cost-effective nutrient recovery.
SCIENCE OF THE TOTAL ENVIRONMENT
(2021)
Article
Environmental Sciences
Hualiang Feng, Wenlong Mao, Yenan Li, Xiaojun Wang, Shaohua Chen
Summary: The study characterized the organic matter in treating raw leachate and bio-treated leachate, finding that the initial pH had a greater impact on COD removal than the dosage of hydrogen peroxide. O-3-based AOP converted high molecular weight organics into low ones and preferentially degraded hydrophobic substances.
Article
Environmental Sciences
Chengliang Zhang, Xiaojun Wang, Lai Wei, Boguang Wang, Shaohua Chen
Summary: The study found that N2O emissions in landfill reservoirs are mainly from heterotrophic denitrification, with higher release under 0% and 21% oxygen concentrations. Significant differences in richness and diversity of denitrifying bacterial communities were observed in the simulated landfill.
ENVIRONMENT INTERNATIONAL
(2021)
Article
Environmental Sciences
Yufei Ji, Zhaoji Zhang, Yiling Zhuang, Rugang Liao, Zejun Zhou, Shaohua Chen
Summary: This study investigated the transformation of molecular composition and microbial community structure of shale gas-produced water (PW) during transportation and storage processes. The findings showed changes in the dissolved organic matter (DOM) saturation levels and microbial diversity from the gas-liquid separator to the storage tank. Furthermore, the shift in microbial community towards coexistence of anaerobes and aerobes highlights the importance of implementing efficient corrosion control strategies in shale gas facilities.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2021)
Article
Engineering, Environmental
Kun Wan, Shikan Zheng, Chengsong Ye, Dong Hu, Yiting Zhang, Haosha Dao, Shaohua Chen, Xin Yu
Summary: This study found that boiling water is more effective than chlorination and pasteurization in inactivating Escherichia coli and environmental bacteria. Boiling also removed a wider range of antibiotic resistance genes (ARGs) and mobile genetic elements compared to chlorination. Low-temperature heating and initial-stage chlorination led to the accumulation of extracellular ARGs, while higher temperature heating and prolonged chlorination time effectively removed both extracellular and intracellular ARGs. The results suggest that boiling can be an effective point-of-use approach to reducing bacterial ARGs in drinking water.
Article
Chemistry, Multidisciplinary
Xiaofeng Xu, Ruonan Li, Jinglin Chen, Jie Yang, Yukai Wu, Junrui Liu, You-gui Huang, Shaohua Chen, Xin Ye, Wei Wang
Summary: Researchers have improved the phosphate adsorption capacity of sevelamer hydrochloride in alkaline environments by modifying it with lanthanum oxalate. The modified adsorbent shows high adsorption capacity, rapid adsorption kinetics, and good durability in long-term applications.
Article
Environmental Sciences
Wenlong Mao, Ruili Yang, Huiqun Shi, Hualiang Feng, Shaohua Chen, Xiaojun Wang
Summary: Landfill leachate treatment processes tend to emit more N2O compared to domestic wastewater treatment. This discrepancy may be ascribed to leachate water characteristics such as high refractory COD, ammonium (NH4(+)) content, and salinity. The study found that intensive N2O emissions occur in the nitrifying tank due to the intensive aeration, and insufficient degradable organics are the key water parameter triggering intensive N2O emission. The presence of non-abundant functional bacteria, such as Flavobacterium and Nitrosomonas, dramatically influences N2O emissions.
SCIENCE OF THE TOTAL ENVIRONMENT
(2022)
Article
Engineering, Environmental
Zefang Chen, Xiaojun Wang, Hualiang Feng, Shaohua Chen, Junfeng Niu, Guanglan Di, David Kujawski, John C. Crittenden
Summary: In this study, a plausible primary pathway for electrochemical PFOA mineralization was proposed through experiments and simulations. The significance of valence band holes in PFOA mineralization was found to be previously underestimated. Additionally, a simplified kinetic model was developed to predict PFOA concentration profiles.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2022)
Article
Engineering, Environmental
Yenan Li, Zhi-Long Ye, Ruili Yang, Shaohua Chen
Summary: This study developed a method for synchronous recovery of nutrient ions from digestive slurry. The results showed that the method could efficiently recover phosphorus, sulfur, and other cationic nutrient ions. The presence of high electrolyte concentration in the product streams promoted the recovery efficiency of divalent cations and anions.
WATER SCIENCE AND TECHNOLOGY
(2022)
Article
Agriculture, Multidisciplinary
Xiancai Li, Liyuan Yao, Binghong Xiong, Yaodan Wu, Shaohua Chen, Zhifang Xu, Sheng-Xiang Qiu
Summary: Stilbenes isolated from Cajanus cajan exhibit broad-spectrum antifungal activity against Aspergillus flavus by increasing cell membrane permeability and decreasing fluidity. Further mechanistic studies revealed that stilbenes can cause cell membrane lysis and spore collapse. These findings suggest the potential applications of natural stilbenes as antifungal agents.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2022)
Article
Engineering, Chemical
Dongyuan Chu, Zhaoji Zhang, Zhi-long Ye, Hui Zhang, Xianzhi Meng, Xiangnong Chen, Yichuang Lin, Shaohua Chen
Summary: The study investigated DOM molecular transformations induced by three coexisting processes (anodic oxidation, active chlorine, and electrochemical Fenton-type) in electrochemical Fe2+/HClO system using various analytical techniques. It was found that aromatic compounds reacted differently with each process, resulting in the formation of different functional groups. The electrochemical Fenton-type process efficiently degraded non-chlorinated compounds, while chlorinated organic molecules remained. Preoxidation aimed at deconstructing aromatic moieties is proposed to prevent the generation of Cl-containing moieties and improve DOM mineralization efficiency.
SEPARATION AND PURIFICATION TECHNOLOGY
(2023)
Article
Engineering, Environmental
Hualiang Feng, Xinqing Liao, Ruili Yang, Shaohua Chen, Zhaoji Zhang, Jinsheng Tong, Jiajian Liu, Xiaojun Wang
Summary: In this study, the electrochemical advanced oxidation process (EAOP) was used to treat landfill leachate wastewater. The toxicities of the chlorinated byproducts generated during EAOP treatment were quantitatively assessed. The study found that active chlorine, chlorate, and perchlorate were the dominant chlorinated byproducts, with active chlorine being the most toxic. The settling process could spontaneously decompose the toxic active chlorine, and the use of a secondary bioreactor could reduce perchlorate and chlorate concentrations. It was also found that Pseudomonas and Thauera bacteria played key roles in the reduction of chlorate and perchlorate, respectively.
Article
Environmental Sciences
Lei Wang, Chengsong Ye, Bing Gao, Xiaojun Wang, Yaying Li, Kai Ding, Hu Li, Kexin Ren, Shaohua Chen, Wei Wang, Xin Ye
Summary: This study investigated the feasibility of using struvite as a slow-releasing N fertilizer and its mechanism for mitigating N2O emissions. During a 149-day field cultivation, struvite demonstrated comparable crop yields, with a 40.8-58.1% reduction in N2O emissions compared to commercial fertilizers. Struvite fertilization increased soil bacterial diversity and denitrification genes levels effectively, while decreasing nitrification genes contents. By satisfying soil N control and pH regulation, the use of struvite altered N-cycling related bacteria and ultimately mitigated N2O emissions.
JOURNAL OF ENVIRONMENTAL MANAGEMENT
(2023)
Article
Chemistry, Multidisciplinary
Liu Junrui, Chen Jinglin, Yang Jie, Xu Xiaofeng, Li Ruonan, Huang You-Gui, Chen Shaohua, Ye Xin, Wang Wei
Summary: In this study, cerium-doped jarosite was prepared and found to significantly enhance the phosphate adsorption capacity. The Ce-doped jarosite showed good pH stability and selectivity, maintaining high adsorption capacity even in the presence of competing anions. Further analysis revealed that the adsorption process may be a chemical adsorption process and the enhancement was achieved through the formation of Ce-O-P chemical bonds.
ACTA CHIMICA SINICA
(2022)
Article
Chemistry, Physical
Erhao Gao, Wenjing Feng, Qi Jin, Li Han, Yi He
Summary: The influence of K-doping on the reactive oxygen species and elementary reactions of HCHO catalytic oxidation was investigated using density functional theory (DFT). The introduction of K-doping changed the electronic structures of Ce and O, facilitating the adsorption and activation of HCHO and O2 molecules, enhancing lattice oxygen mobility, and reducing the energy barrier for HCHO oxidation. K-doping also promoted the formation of hydroxyl groups, facilitating HCHO adsorption and oxidation.
Article
Chemistry, Physical
Hao Fu, Zhangliang Xu
Summary: In this study, the adsorption mechanisms and detection performance of formaldehyde, ammonia, and sulfur dioxide on undoped and metal-doped ZnO surfaces were investigated using density functional theory. The results showed that formaldehyde and ammonia were physically adsorbed on the undoped ZnO surface, while sulfur dioxide was weakly chemisorbed. The adsorption energy was enhanced when ZnO was doped with metals. These findings provide theoretical guidance for the application of ZnO substrate materials in gas sensitivity research.
Article
Chemistry, Physical
Atsushi Nomura, Tohru Kurosawa, Migaku Oda, Satoshi Demura, Shogo Kuwahara, Sora Kobayashi, Hideaki Sakata
Summary: The study investigates the tunneling spectra of 1T-TiSe2 in the CDW state and the dip structure below the Fermi level, aiming to determine whether this dip is a CDW gap. The answer to this question is crucial for understanding the driving mechanism of CDW.
Article
Chemistry, Physical
A. S. Petrov, D. I. Rogilo, A. I. Vergules, V. G. Mansurov, D. V. Sheglov, A. V. Latyshev
Summary: This study investigates Si mass transport and morphological transformations on the Si(111) surface during (root 3 x root 3)-Sn reconstruction formation and Si homoepitaxy. The research shows that the formation of different Sn phases at different temperatures affects the Si island nucleation and monatomic step shift, which in turn impact the morphology of the Sn/Si(111) interface. Electromigration-induced drift of disordered Sn domains leads to enhanced noncompensated Si mass transport and surface roughening.
Article
Chemistry, Physical
D. V. Gruznev, L. V. Bondarenko, A. Y. Tupchaya, A. A. Yakovlev, A. N. Mihalyuk, A. V. Zotov, A. A. Saranin
Summary: Deposition of thallium (Tl) onto the Au/Si(111)5 x 2 reconstruction followed by annealing results in the formation of a surface structure with 4 x 2 periodicity. The immiscibility of Au and Tl leads to the migration of Tl atoms over the Si chains. Thallium donates electrons to the surface, converting the metallic surface into an insulating state and altering the inter-chain distance within the array of Au atomic wires.
Article
Chemistry, Physical
Simone Giusepponi, Francesco Buonocore, Barbara Ferrucci, Massimo Celino
Summary: Using ab-initio calculations, the interaction between lead adatom and both clean and doped iron (100) surfaces was investigated. It was found that the lead adatom prefers to adsorb in the hollow site, which is more stable compared to the top and bridge sites, and in this position, it is energetically favorable over the iron adatom. Moreover, lead adsorbed in the hollow site of the iron (100) surface doped with chromium was found to create a more stable system compared to nickel-doped surfaces with an iron adatom in the same position. The study also explored inter-layer distances, bonding mechanisms, magnetic behaviors, and charge density differences. The results provide insights into the role of doping in the interaction between lead adatom and iron surface, and have implications for the analysis of corrosion processes caused by liquid lead.
Article
Chemistry, Physical
Shuo Zhang, Jin-Ho Choi
Summary: The recent synthesis of two-dimensional layered WSi2N4 has attracted attention due to its potential applications. This study investigates the catalytic performance of WSi2N4 monolayers with nitrogen vacancies in the hydrogen evolution reaction using first-principles calculations. The results show that the defective WSi2N4 monolayers exhibit remarkably high catalytic activity comparable to platinum catalysts. Electronic structure calculations also reveal the emergence of spin-polarized states due to the introduction of nitrogen vacancies.
Article
Chemistry, Physical
Xiaoyan Yu, Xin Cao, Wei Kang, Shanhua Chen, Ao Jiang, Yuhao Luo, Wenwei Deng
Summary: First-principles calculations were used to investigate the electronic properties of a TiO2 heterostructure modified with Bi2Te3 co-catalyst. The study revealed that the Bi2Te3/TiO2 interface introduced optimal band offsets, effectively suppressing electron-hole recombination and enhancing the utilization efficiency of photo-generated carriers. Additionally, the Bi2Te3 co-catalyst introduced extra catalytic active sites, further boosting the photo-catalytic hydrogen evolution efficiency.
Article
Chemistry, Physical
Filippo Longo, Emanuel Billeter, Selim Kazaz, Alessia Cesarini, Marin Nikolic, Aarati Chacko, Patrik Schmutz, Zbynek Novotny, Andreas Borgschulte
Summary: Alkaline water electrolysis is a simple and efficient method for renewable hydrogen production, utilizing cheap and abundant transition metals. The catalytic properties of Ni materials are enhanced by the formation of oxidized compounds on the surface. The high electrocatalytic activity of Ni (oxy)-hydroxides is directly related to water intercalation in the passivation layer, supporting the hypothesis of a water mediated OH- diffusion mechanism. The self-organization of the surface structure during passivation layer formation enables high electrode performance.
Article
Chemistry, Physical
Mohan Kumar Kuntumalla, Miriam Fischer, Alon Hoffman
Summary: By investigating the bonding, retention, and thermal stability of nitrogen in H-Diamond (100), it was found that nitrogen can partially recover its bonding with carbon atoms after high-temperature annealing, indicating a high thermal stability of nitrogen in diamond.
Article
Chemistry, Physical
Dong Yue, Liangying Wen, Rong Chen, Jianxin Wang, Zhongqing Yang
Summary: The adsorption behavior of Cl2 molecules on the TiC surface and the formation and transfer of reaction products were studied using first-principles ab initio calculations. The results show that the Cl atoms bonded to the surface Ti atoms are more stable, and the TiCl3 intermediate is easier to form than the TiCl2 intermediate.
Article
Chemistry, Physical
Yatao Wang, Peng Zhang, Hongjuan Li, Qiuju Xu, Shujun Liu, Xiaopeng Liu, Xuehua Guo, Yitao Li, Jinzhang Liu, Sen Dong, Zhi Wei Seh, Qianfan Zhang
Summary: In this study, the adsorption performance of two types of metal-organic frameworks (MOFs) for thiophene and benzene was experimentally investigated. The results showed that IZE-1 exhibited high selectivity and superior adsorption capacity for thiophene, especially at low concentrations. First-principles calculations and molecular dynamics simulations provided insights into the mechanism of thiophene adsorption and the high selectivity observed. This research demonstrates the potential of MOFs for thiophene adsorption, particularly at high concentrations.
