Article
Chemistry, Physical
Yingzhe Yu, Hai Chen, Yantao Hu, Minhua Zhang
Summary: Density functional theory was used to investigate the transition states and energy barriers of side reactions of Aldol condensation on MgO(1 0 0) and MgO(1 1 0) surfaces. The results showed different formation mechanisms of acetone on different crystal planes of MgO, while ethoxyethanol formation reaction had higher activity on both surfaces. Comparing the energy barriers and reaction heats, it was found that the side reactions are more likely to occur on the MgO(1 0 0) surface in terms of kinetics and thermodynamics.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Astrid Boje, William E. Taifan, Henrik Strom, Tomas Bucko, Jonas Baltrusaitis, Anders Hellman
Summary: This study employs first-principles and microkinetic analysis to investigate the kinetic process of ethanol conversion to 1,3-butadiene, revealing that the dehydration pathway is less active for 1,3-butadiene and identifying rate-determining states in the dehydrogenation, dehydration, and condensation steps.
CATALYSIS SCIENCE & TECHNOLOGY
(2021)
Article
Chemistry, Physical
Minhua Zhang, Xinyue Guan, Jianyu Zhuang, Yingzhe Yu
Summary: In this study, the structural properties of open and closed sites on Zr-beta zeolite and the mechanism of ETB reaction were investigated using density functional theory (DFT) calculations. The results showed that Zr-OH participation in the proton transfer step at open site reduced the energy barrier, making the Meerwein-Ponndorf-Verley (MPV) reaction the rate-limiting step at open site. The number of Zr-beta open sites was positively correlated with catalytic performance.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Na Liu, Lin Zhang, Kangzhou Wang, Lishu Shao, Xiaoyu Guo, Yingluo He, Zhiping Wu, Peng Zhan, Guangbo Liu, Jinhu Wu, Guohui Yang, Noritatsu Tsubaki
Summary: A high-performance catalyst based on ZnZrSi oxide system was developed for the selective synthesis of butadiene from renewable aqueous ethanol. The catalyst exhibited excellent productivity and stability, with competitive ethanol conversion and butadiene selectivity.
APPLIED SURFACE SCIENCE
(2022)
Article
Engineering, Environmental
Cheng Liu, Iran Li, Linlin Wu, Zhongfeng Geng
Summary: The kinetics of 1,3-butadiene synthesis from ethanol and acetaldehyde over ZrO2-MgO-SiO2 catalyst were studied, showing that the aldol condensation step followed the Langmuir-Hinshelwood mechanism. The obtained kinetics models were verified under different conditions, suggesting their validity for practical applications.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Chemistry, Applied
Kangzhou Wang, Na Liu, Qingxiang Ma, Yugo Kawabata, Fan Wang, Weizhe Gao, Baizhang Zhang, Xiaoyu Guo, Yingluo He, Guohui Yang, Noritatsu Tsubaki
Summary: The efficient synthesis of butadiene from aqueous ethanol was achieved over a series of x%LaZnZr/Si-beta multifunctional catalysts prepared by wet impregnation method. The introduction of La species improved the physicochemical properties and catalytic performance of the ZnZr/Si-beta catalyst. The La species enhanced the main reaction of aldol condensation and inhibited ethanol dehydration, resulting in higher butadiene selectivity and ethanol conversion.
Article
Chemistry, Physical
Haoxi Jiang, Angjiong Jiang, Qiang Gao, Guochao Yang, Lingtao Wang
Summary: The addition of Ta into MgO-SiO2 forms Ta-O-Si bonds and generates more strong Lewis acid sites, promoting both the aldol condensation reaction and the Meerwein-Ponndorf-Verley reduction. The catalyst showed good stability over 24 hours with selectivity remaining around 80%.
Article
Chemistry, Physical
Pavlo Kyriienko, Olga Larina, Dmytro Yu Balakin, Anatolii O. Stetsuk, Yurii M. Nychiporuk, Sergiy O. Soloviev, Svitlana M. Orlyk
Summary: A series of ZnO/MgO-SiO2 systems with different MgO:SiO2 ratios were studied for their catalytic performance in 1,3-butadiene production, showing that water presence can decrease C-C coupling products but hydrated sites remain active in the reaction. High 1,3-butadiene selectivity was achieved with MgO:SiO2 ratios of (1:1) and (3:1) in the catalysts.
APPLIED CATALYSIS A-GENERAL
(2021)
Article
Chemistry, Multidisciplinary
Weiwei Zhang, Dan Fan, Yingzhe Yu
Summary: In this study, density functional theory was used to investigate the interaction mechanism between MgO and SiO2 in the catalyst system for 1,3-butadiene production from ethanol. It was found that SiO2 acts as a structural and electronic promoter for MgO, affecting its electronic and acid-base properties. The study also revealed that the difficulty of the aldol condensation reaction varies on different catalyst structures, with MgO supported on SiO2 showing lower reaction barriers due to its strong Lewis acidity and weak basicity.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Physics, Atomic, Molecular & Chemical
Shu-Xuan Dang, Han-Xuan Liu, Tao Ban, Xin Gao, Zheng-Qing Huang, Dong-Yuan Yang, Chun-Ran Chang
Summary: In this study, the mechanism of one-step conversion of ethanol to butadiene over ZnY/BEA catalyst was investigated using density functional theory (DFT) calculations. It was found that ethanol dehydrogenation preferred to proceed on the Zn site, while aldol condensation to produce butadiene preferred to occur on the Y site. Based on this mechanism, Zn-Y/BEA was identified as the most optimal catalyst for this reaction.
CHINESE JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Dalibor Hradsky, Petr Machac, David Skoda, Lucie Leonova, Petr Sazama, Jana Pastvova, Dalibor Kaucky, Dalibor Vsiansky, Zdenek Moravec, Ales Styskalik
Summary: The open porosity and number of Lewis acid sites in metal silicates are key factors for high butadiene productivity from ethanol. Microporous zeolites have shown high BD yields. In this study, non-hydrolytic sol-gel (NHSG) was used to prepare micro-mesoporous zirconosilicates. The NHSG preparation provided highly homogeneous Zr dispersion in silica, resulting in increased Lewis acid site numbers and higher activity in various reactions.
APPLIED CATALYSIS A-GENERAL
(2023)
Article
Engineering, Chemical
Alexandre C. Dimian, Costin Sorin Bildea
Summary: This paper introduces a new process for manufacturing 1,3-butadiene from renewable bioethanol, and compares it with the one-stage and two-stage processes. The proposed one-stage process utilizes Hf(IV)/Zn(II) catalyst and inert gas to replicate laboratory conditions. The analysis shows that the two-stage process is currently more efficient due to the cost of compressing inert-gas rich mixtures.
CHEMICAL ENGINEERING RESEARCH & DESIGN
(2023)
Article
Chemistry, Multidisciplinary
Valeria Palermo, Jhoan M. Camargo Lopez, Maria H. Brijaldo, Sergio Acevedo, Sonia Mancipe, Juan-Carlos Castillo, Hugo A. Rojas, Fabio B. Passos, Jose J. Martinez, Gustavo P. Romanelli
Summary: Conversion of fruit seed residual biomass into biochar using MgCl2 as an activating agent and applying it as an acidic-basic catalyst has shown high selectivity.
Article
Chemistry, Physical
Henrique Brasil, Albert F. B. Bittencourt, Kathlen C. E. S. Yokoo, Paulo C. D. Mendes, Lucas G. Verga, Karla F. Andriani, Richard Landers, Juarez L. F. Da Silva, Gustavo P. Valenca
Summary: This study investigated the effects of different preparation methods of HAP on catalytic activity, with microwave-treated catalyst showing the best performance. DFT results suggested that basic sites facilitate acetaldehyde formation, while the balance of acidic/basic sites contributes to C-C bond formation, consistent with experimental observations.
JOURNAL OF CATALYSIS
(2021)
Article
Chemistry, Multidisciplinary
Daihong Gao, Denghao Ouyang, Yuchen Bai, Xuebing Zhao
Summary: Novel antioxidants are synthesized by CuSO4-catalyzed oxidative depolymerization of lignin and aldol condensation with methyl ethyl ketone (MEK). The syringaldehyde-derived product (HDMPPEO) exhibits the best antioxidation ability, and the presence of methoxy groups affects the reaction rate. This study provides a new pathway for the valorization of lignin to produce high value-added products.
Article
Chemistry, Physical
Minhua Zhang, Jie Ren, Yingzhe Yu
Article
Chemistry, Multidisciplinary
Haoxi Jiang, Jing Lin, Xiaohui Wu, Wenyi Wang, Yifei Chen, Minhua Zhang
JOURNAL OF CO2 UTILIZATION
(2020)
Correction
Biochemistry & Molecular Biology
Kai Shao, Xue Zhang, Xu Li, Yahui Hao, Xiaowei Huang, Miaolian Ma, Minhua Zhang, Fang Yu, Hongtao Liu, Peng Zhang
NATURE STRUCTURAL & MOLECULAR BIOLOGY
(2020)
Review
Engineering, Chemical
You Han, Yulian Wang, Tengzhou Ma, Wei Li, Jinli Zhang, Minhua Zhang
FRONTIERS OF CHEMICAL SCIENCE AND ENGINEERING
(2020)
Article
Biodiversity Conservation
Stuart J. Davies, Iveren Abiem, Kamariah Abu Salim, Salomon Aguilar, David Allen, Alfonso Alonso, Kristina Anderson-Teixeira, Ana Andrade, Gabriel Arellano, Peter S. Ashton, Patrick J. Baker, Matthew E. Baker, Jennifer L. Baltzer, Yves Basset, Pulcherie Bissiengou, Stephanie Bohlman, Norman A. Bourg, Warren Y. Brockelman, Sarayudh Bunyavejchewin, David F. R. P. Burslem, Min Cao, Dairon Cardenas, Li-Wan Chang, Chia-Hao Chang-Yang, Kuo-Jung Chao, Wei-Chun Chao, Hazel Chapman, Yu-Yun Chen, Ryan A. Chisholm, Chengjin Chu, George Chuyong, Keith Clay, Liza S. Comita, Richard Condit, Susan Cordell, Handanakere S. Dattaraja, Alexandre Adalardo de Oliveira, Jan den Ouden, Matteo Detto, Christopher Dick, Xiaojun Du, Alvaro Duque, Sisira Ediriweera, Erle C. Ellis, Nestor Laurier Engone Obiang, Shameema Esufali, Corneille E. N. Ewango, Edwino S. Fernando, Jonah Filip, Gunter A. Fischer, Robin Foster, Thomas Giambelluca, Christian Giardina, Gregory S. Gilbert, Erika Gonzalez-Akre, I. A. U. N. Gunatilleke, C. V. S. Gunatilleke, Zhanqing Hao, Billy C. H. Hau, Fangliang He, Hongwei Ni, Robert W. Howe, Stephen P. Hubbell, Andreas Huth, Faith Inman-Narahari, Akira Itoh, David Janik, Patrick A. Jansen, Mingxi Jiang, Daniel J. Johnson, F. Andrew Jones, Mamoru Kanzaki, David Kenfack, Somboon Kiratiprayoon, Kamil Kral, Lauren Krizel, Suzanne Lao, Andrew J. Larson, Yide Li, Xiankun Li, Creighton M. Litton, Yu Liu, Shirong Liu, Shawn K. Y. Lum, Matthew S. Luskin, James A. Lutz, Hong Truong Luu, Keping Ma, Jean-Remy Makana, Yadvinder Malhi, Adam Martin, Caly McCarthy, Sean M. McMahon, William J. McShea, Herve Memiaghe, Xiangcheng Mi, David Mitre, Mohizah Mohamad, Logan Monks, Helene C. Muller-Landau, Paul M. Musili, Jonathan A. Myers, Anuttara Nathalang, Kang Min Ngo, Natalia Norden, Vojtech Novotny, Michael J. O'Brien, David Orwig, Rebecca Ostertag, Konstantinos Papathanassiou, Geoffrey G. Parker, Rolando Perez, Ivette Perfecto, Richard P. Phillips, Nantachai Pongpattananurak, Hans Pretzsch, Haibo Ren, Glen Reynolds, Lillian J. Rodriguez, Sabrina E. Russo, Lawren Sack, Weiguo Sang, Jessica Shue, Anudeep Singh, Guo-Zhang M. Song, Raman Sukumar, I-Fang Sun, Hebbalalu S. Suresh, Nathan G. Swenson, Sylvester Tan, Sean C. Thomas, Duncan Thomas, Jill Thompson, Benjamin L. Turner, Amanda Uowolo, Maria Uriarte, Renato Valencia, John Vandermeer, Alberto Vicentini, Marco Visser, Tomas Vrska, Xugao Wang, Xihua Wang, George D. Weiblen, Timothy J. S. Whitfeld, Y. Wolf, S. Joseph Wright, Han Xu, Tze Leong Yao, Sandra L. Yap, Wanhui Ye, Mingjian Yu, Minhua Zhang, Daoguang Zhu, Li Zhu, Jess K. Zimmerman, Daniel Zuleta
Summary: ForestGEO is a network of scientists and long-term forest dynamics plots that aims to advance understanding of forest diversity and dynamics, as well as strengthen global capacity for forest science research. With large-scale plot dimensions, comprehensive censusing, and investigation of various biotic and abiotic drivers, ForestGEO provides a holistic view of forest functioning. Through extensive research, ForestGEO has made significant contributions in areas such as species coexistence and diversity, and ecosystem functioning, while also highlighting the need for further research to predict the impacts of climate change and other stressors on forest diversity and function.
BIOLOGICAL CONSERVATION
(2021)
Article
Ecology
Minhua Zhang, Fangliang He
Summary: The study found that in a subtropical monsoon forest in China, there were no significant seasonal differences in network specialization, nestedness, and modularity of plant-pollinator interactions between the rainy season and dry season. However, there were significant differences in plant community robustness and pollinator specialization between seasons, especially when considering dioecious plants. Additionally, a trade-off variation in flower abundance between dioecious and hermaphroditic plants was observed between the rainy and dry seasons.
Article
Entomology
Chunchao Zhu, Minhua Zhang, Yongfa Chen, Deyi Yin, Dong He, Suqin Fang, M. D. Farnon Ellwood, Chengjin Chu
Summary: This study revealed the significant impact of leaf chemical elements on trophic interactions between plants and caterpillars in a plant-caterpillar food web. The intensity of trophic interactions increased with specific leaf area and leaf nitrogen to phosphorus ratio, while decreasing with calcium and magnesium levels. Species abundance of plants and caterpillars constrained feeding intensity but not the likelihood of feeding and network module composition.
ECOLOGICAL ENTOMOLOGY
(2021)
Article
Ecology
Hanlun Liu, Zheyi Liu, Minhua Zhang, Jordi Bascompte, Fangliang He, Chengjin Chu
Summary: The study reveals that the geographic variation of network robustness is mediated by modularity, with phylogenetic diversity showing a latitudinal trend towards the tropics on mainlands but towards the poles on islands under specialist-first removals. Modularity promotes robustness, while insularity and precipitation seasonality directly dampen it. Additionally, actual evapotranspiration and precipitation seasonality indirectly increase robustness through the mediation of modularity, while the interaction between precipitation seasonality and insularity decreases it.
GLOBAL ECOLOGY AND BIOGEOGRAPHY
(2021)
Article
Ecology
Xue Yin, Hong Qian, Xinghua Sui, Minhua Zhang, Lingfeng Mao, Jens-Christian Svenning, Robert E. Ricklefs, Fangliang He, Allen Hurlbert
Summary: Variability in local topography contributes to the diversity anomaly in plant species richness between Eastern Asia and Eastern North America, with climate dominating in ENA and topography having a stronger influence in the warm area of EAS. The regional differences in topography or other environmental factors may underlie the diversity anomaly.
GLOBAL ECOLOGY AND BIOGEOGRAPHY
(2021)
Article
Ecology
Xue Yin, Scott Jarvie, Wen-Yong Guo, Tao Deng, Lingfeng Mao, Minhua Zhang, Chengjin Chu, Hong Qian, Jens-Christian Svenning, Fangliang He
Summary: The study reveals niche conservatism among plant species sharing ancestors in eastern Asia and eastern North America, with significant negative relationships between niche overlap and divergence times. Herbaceous plants exhibit higher niche conservatism compared to woody plants.
GLOBAL ECOLOGY AND BIOGEOGRAPHY
(2021)
Article
Multidisciplinary Sciences
Yonglin Zhong, Chengjin Chu, Jonathan A. Myers, Gregory S. Gilbert, James A. Lutz, Jonas Stillhard, Kai Zhu, Jill Thompson, Jennifer L. Baltzer, Fangliang He, Joseph A. LaManna, Stuart J. Davies, Kristina J. Aderson-Teixeira, David F. R. P. Burslem, Alfonso Alonso, Kuo-Jung Chao, Xugao Wang, Lianming Gao, David A. Orwig, Xue Yin, Xinghua Sui, Zhiyao Su, Iveren Abiem, Pulcherie Bissiengou, Norm Bourg, Nathalie Butt, Min Cao, Chia-Hao Chang-Yang, Wei-Chun Chao, Hazel Chapman, Yu-Yun Chen, David A. Coomes, Susan Cordell, Alexandre A. de Oliveira, Hu Du, Suqin Fang, Christian P. Giardina, Zhanqing Hao, Andrew Hector, Stephen P. Hubbell, David Janik, Patrick A. Jansen, Mingxi Jiang, Guangze Jin, David Kenfack, Kamil Kral, Andrew J. Larson, Buhang Li, Xiankun Li, Yide Li, Juyu Lian, Luxiang Lin, Feng Liu, Yankun Liu, Yu Liu, Fuchen Luan, Yahuang Luo, Keping Ma, Yadvinder Malhi, Sean M. McMahon, William McShea, Herve Memiaghe, Xiangcheng Mi, Mike Morecroft, Vojtech Novotny, Michael J. O'Brien, Jan den Ouden, Geoffrey G. Parker, Xiujuan Qiao, Haibao Ren, Glen Reynolds, Pavel Samonil, Weiguo Sang, Guochun Shen, Zhiqiang Shen, Guo-Zhang Michael Song, I-Fang Sun, Hui Tang, Songyan Tian, Amanda L. Uowolo, Maria Uriarte, Bin Wang, Xihua Wang, Youshi Wang, George D. Weiblen, Zhihong Wu, Nianxun Xi, Wusheng Xiang, Han Xu, Kun Xu, Wanhui Ye, Mingjian Yu, Fuping Zeng, Minhua Zhang, Yingming Zhang, Li Zhu, Jess K. Zimmerman
Summary: The study found that arbuscular mycorrhizal (AM) trees predominantly contribute to decreasing total beta-diversity, reducing turnover, and increasing nestedness with increasing latitude, while the wide distributions of ectomycorrhizal (EcM) trees do not generate strong compositional differences among localities. Environmental variables, especially temperature and precipitation, are strongly correlated with beta-diversity patterns for AM trees and all trees, rather than for EcM trees.
NATURE COMMUNICATIONS
(2021)
Article
Forestry
Jian Zhang, Zhaochen Zhang, James A. Lutz, Chengjin Chu, Jianbo Hu, Guochun Shen, Buhang Li, Qingsong Yang, Juyu Lian, Minhua Zhang, Xihua Wang, Wanhui Ye, Fangliang He
Summary: This study used UAV to measure canopy structure in subtropical forests in China and evaluated the importance of canopy structure and topography in shaping tree diversity and distribution patterns. Canopy structure variables contributed significantly to tree richness patterns, especially when combined with topography.
FOREST ECOLOGY AND MANAGEMENT
(2022)
Article
Plant Sciences
Chunchao Zhu, Zihui Wang, David C. Deane, Wenqi Luo, Yongfa Chen, Yongjun Cao, Yumiao Lin, Minhua Zhang
Summary: This study examines the mechanisms and patterns of interactions between plants and root fungi and finds that neutral processes and niche/dispersal-related processes together shape the formation of a plant-ectomycorrhizal fungal network.
FRONTIERS IN PLANT SCIENCE
(2022)
Article
Biodiversity Conservation
Sha Jiang, Fanhua Kong, Rui Hu, Jiaxin Zhang, Minhua Zhang
Summary: This study investigates the richness correlations among taxonomic groups and the underlying ecological mechanisms in subtropical and temperate regions of China. The results suggest that climate region affects the correlations in species richness, and the effectiveness of vascular plants as indicator taxa varies with climate region and target taxa. Energy and habitat heterogeneity are ecological drivers of richness correlations among taxonomic groups. The findings provide new evidence for understanding the variation and underlying mechanisms of richness correlations and highlight the importance of climatic variables and habitat heterogeneity in determining correlations between vascular plants and vertebrates.
Article
Forestry
Fanhua Kong, Xiaorong Chen, Minhua Zhang, Yu Liu, Sha Jiang, Ryan A. Chisholm, Fangliang He
Summary: A long-standing paradigm in ecology states that species diversity in a community increases over succession. However, there is limited understanding of the accumulation of neighbourhood diversity and its contribution to community diversity. In this study, we investigated the neighbourhood diversity of different functional groups of trees in a forest plot in subtropical China. We found that early successional species played a crucial role in accumulating neighbourhood diversity and contributing to overall plant community diversity. These results highlight the importance of conserving secondary forests, which are predominantly composed of early successional species.
FOREST ECOLOGY AND MANAGEMENT
(2023)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)