Article
Chemistry, Multidisciplinary
Wei Cheng, Remi Marsac, Khalil Hanna, Jean-Francois Boily
Summary: This study investigated the competitive adsorption of dissolved silicate and organic contaminants on goethite surfaces, revealing that high silicate concentrations can displace pre-bound organic molecules. The competition process involves interactions between species and their impact on the goethite surface properties.
Article
Chemistry, Physical
Christian Wackerlin, Karl-Heinz Ernst
Summary: Metal-organic frameworks, as a combination of inorganic constituents and organic ligands, have high variability and potential as highly selective heterogeneous catalysts. Studies on the synthesis and thermal stability of Cu-, Ni-, and Fe-squarate 2D MOFs revealed autocatalytic surface explosion reactions in Ni- and Fe-based MOFs, as well as mixed {Ni + Fe}-MOFs. This behavior is explained by a numerical model considering the chemical nature of nearest neighbors, unlike traditional rate equation-based kinetics.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Engineering, Chemical
Xinzhuang Fu, Zhen Niu, Ya Gao, Zujiang Pan, Rui He, Jilong Zhou, Haisheng Han, Wei Sun, Tong Yue
Summary: In this study, the competitive adsorption mechanisms of sodium humate (SH) and dodecylamine (DDA) on hematite and quartz were quantitatively described and predicted using the surface complexation model (SCM). The results provided insights into the adsorption behavior and equilibrium constants of the reagents, and the reliability of the model was verified. This study contributes to a better understanding of the flotation of minerals and provides valuable data for surface complexation databases.
SEPARATION AND PURIFICATION TECHNOLOGY
(2024)
Article
Engineering, Environmental
Jingyue Sun, Cong Chen, Wenfeng Hu, Jingwei Cui, Lanlan Jiang, Yu Liu, Yuechao Zhao, Weizhong Li, Yongchen Song
Summary: The CO2 sequestration and enhanced gas recovery (CS-EGR) technology is effective in alleviating the greenhouse effect and energy crisis, especially in understanding the competitive adsorption behavior of CO2 and CH4 in shale matrix. The graphene-MMT heterogeneous surface pore model plays a vital role in studying the competitive adsorption features.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
Jiahui Bi, Pengsong Li, Jiyuan Liu, Yong Wang, Xinning Song, Xinchen Kang, Xiaofu Sun, Qinggong Zhu, Buxing Han
Summary: By anchoring In nanoparticles (NPs) on biomass-derived substrates to create In/X C (X=N, P, B) bifunctional active centers, the industrial-scale production of formic acid from the CO2 reduction reaction (CO2RR) has been achieved. The In/N-doped defective graphene (In/N-dG) catalyst exhibits excellent performance for the CO2RR, with a nearly 100% Faradaic efficiency (FE) of formic acid at a high current density of 1.2 A·cm(-2) and a low reduction potential of 1.17 V vs RHE. Using a membrane electrode assembly (MEA), a pure formic acid solution can be obtained at the cathode without further separation and purification.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Geochemistry & Geophysics
Xiaoju Lin, Gaoling Wei, Xiaoliang Liang, Jing Liu, Lingya Ma, Jianxi Zhu
Summary: Sulfate and chromate, with similar chemical properties and geometrical configurations, show interesting competitive adsorption on mineral surfaces. Competitive adsorption on magnetite surfaces and the constraint mechanism have not been extensively studied, hindering the understanding of chromate and sulfate transfer and fate on magnetite surfaces. The adsorption of chromate and sulfate on Ni-substituted magnetite surfaces showed different competitiveness and affinity in varying pH conditions.
Article
Chemistry, Physical
Annabella Selloni, Abhinav S. Raman
Summary: In this study, a deep neural network potential trained using accurate ab initio data is presented as an efficient method for exploring the free-energy surface of aqueous solutions of weak carboxylic acids. The model captures proton dissociation and dimerization reactions and provides good estimates of pKa values, serving as a suitable starting point for applications requiring computational efficiency and accuracy.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Engineering, Chemical
Bailin Xiang, Mahsa Nazemi Ashani, Zhiqing Zhang, Rogerio Manica, Hao Zhang, Qingxia Liu
Summary: This study found that sodium citrate can compete with naphthenic acids (NAs) for adsorption on clay surfaces, reducing the adsorption of NAs and protecting the surface wettability. The mechanism of the competition between sodium citrate and NAs for adsorption sites on mineral surfaces was explored through simulation calculations and experimental results.
MINERALS ENGINEERING
(2023)
Article
Chemistry, Physical
Yingchao Liu, Yuqiong Li, Jianhua Chen
Summary: A model of molecule interaction between sulfide minerals and flotation reagents at the solid-liquid interface system was established based on density functional theory (DFT). The study found that the surfaces of pyrite and galena became hydrophobic after adsorption of xanthate molecules, and molecular dynamics simulation was used to explain the competitive adsorption behavior between water molecules and xanthate molecules. This study provides theoretical basis and guidance for understanding the interaction mechanism between flotation reagents and sulfide minerals at the solid-liquid interface system.
Article
Construction & Building Technology
Ruiqing Chen, Junjie Liu
Summary: This study investigated the purification of ammonia in semiconductor cleanrooms by studying adsorption isotherms on different materials and using Density Functional Theory (DFT) calculations. The research found that ammonia has different affinities for HKUST-1, UIO-66, and MIL-100(Fe) compared to water and sulfur dioxide, which could displace preadsorbed ammonia in the cleaning process.
BUILDING AND ENVIRONMENT
(2022)
Article
Chemistry, Multidisciplinary
Esra Orucoglu, Sylvain Grangeon, Alexandre Gloter, Jean-Charles Robinet, Benoit Made, Christophe Tournassat
Summary: Experimental quantification of specific adsorption competition between Pb2+, Co2+, Zn2+, and Mg2+ on montmorillonite edge surfaces revealed the influence and driving forces behind the competition process. The competitive adsorption was found to be the sole explanation for the observed competition under high ionic strength conditions. Modeling and analysis of adsorption data provided insight into the mechanisms of competitive interactions between these cations on clay mineral surfaces.
ACS EARTH AND SPACE CHEMISTRY
(2021)
Article
Geochemistry & Geophysics
Xiaoliang Liang, Xiaoju Lin, Gaoling Wei, Lingya Ma, Hongping He, David Santos-Carballal, Jianxi Zhu, Runliang Zhu, Nora H. de Leeuw
Summary: This study investigated the competitive adsorption of arsenate and phosphate on magnetite surfaces over a pH range of 4-9 using in situ spectroscopy and DFT simulations. Different preferences and coordination types were observed for arsenate and phosphate under acid and alkaline conditions. These findings provide insights into the stability and mobility of phosphate and arsenate anions on magnetite surfaces.
AMERICAN MINERALOGIST
(2021)
Article
Engineering, Environmental
Mingqi He, Haiqian Zhao, Xue Yang, Jiuyang Jia, Xin Liu, Zhibin Qu, Wei Zhou, Fei Sun, Zhonghua Wang
Summary: This study investigates the influence of H2O on CO2 adsorption and finds that carboxyl and hydroxyl groups on carbon surfaces enhance the polarity and facilitate CO2 adsorption. H2O preferentially adsorbs and may reduce the co-adsorption energy of CO2.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2023)
Article
Environmental Sciences
Yuxuan Sun, Jixiu Jia, Zhidan Liu, Ziyun Liu, Lili Huo, Lixin Zhao, Yanan Zhao, Zonglu Yao
Summary: The co-doping of nitrogen and sulfur in biochar does not significantly improve its CO2 adsorption performance, possibly due to the competition between nitrogen and sulfur for active sites. Thiourea retains amino groups and facilitates pore formation. The nitrogen and sulfur functional groups in co-doped biochar exhibit mutual inhibition during CO2 adsorption.
Article
Physics, Condensed Matter
Marilina Cathcarth, Agustin S. Picco, Gabriela B. Mondo, Mateus B. Cardoso, Gabriel S. Longo
Summary: In this study, a molecular thermodynamic theory is developed to investigate the interaction between proteins and a charge regulating silica-like surface. The results show that protonation equilibrium and the charge regulation of the surface hydroxyl groups play critical roles in the protein-surface interactions. Additionally, protein adsorption and surface-protein interactions in binary mixtures cannot be predicted solely based on single-protein solutions.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
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)