Article
Chemistry, Physical
Logan J. Augustine, Ali Abbaspour Tamijani, Jennifer L. Bjorklund, Hind A. Al-Abadleh, Sara E. Mason
Summary: The interactions between organic molecules and mineral surfaces are influenced by various factors, including adsorbate speciation, surface atomic and electronic structure, and environmental conditions. This study used Density Functional Theory (DFT) to model the inner-sphere adsorption of oxalate and pyrocatechol on different alpha-Fe2O3 surfaces. The results revealed that each surface facet has a unique factor that determines the site preference. The findings provide insights into understanding the adsorption processes occurring at the surface-aqueous interface.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Chemistry, Physical
Luca Gerhards, Thorsten Kluener
Summary: The production of sulfonic acids through sulfoxidation of hydrocarbons is an essential process for detergents, dyes, and drugs. Recent research has shown that utilizing visible light on titanium dioxide as a photocatalyst offers new industrial possibilities, although there are differences in reaction mechanisms between the titanium dioxide surface and gas phase. Quantum chemical simulations were used to investigate the sulfoxidation of hydrocarbons on titanium dioxide, elucidating discrepancies in reaction mechanisms and identifying important factors such as catalyst poisoning.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Kivilcim Basak Vural, Cagil Kaderoglu, Sinasi Ellialtioglu
Summary: We conducted first-principles density functional theory calculations to investigate the structural, electronic, and optical properties of Pr-doped anatase TiO2(101) surface. By utilizing the DFT+U formalism to account for strong correlations caused by localized Ti 3d and Pr 4f orbitals, we found that the incorporation of Pr into the surface led to impurity states within the band gap, thereby enhancing the optical activity of the TiO2(101) surface in both the UV-visible and near-IR range. Moreover, we explored the adsorbate-dopant interaction using benzoic acid as a prototypical dye molecule, revealing improved molecular adsorption energies and optical properties due to the presence of Pr.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Yiguang Zhou, Shuhao Xiao, Jinxia Jiang, Rui Wu, Xiaobin Niu, Jun Song Chen
Summary: The study shows that the Li4Ti5O12/rutile TiO2 heterostructured nanorods exhibit improved high-rate performance and capacity retention, thanks to the constructed interface between the two materials.
Article
Chemistry, Physical
Manuel Caravaca, Jose Jorge Morales, Jose Abad
Summary: The interaction of nitrogen monoxide with silicon deposited onto a rutile single crystal surface was studied using XPS, UPS, and AES techniques. The results showed oxidation of titanium species and reduction of silicon species, with no detectable adsorbed nitrogen on the surface, suggesting a dissociative adsorption process characterized by a Freundlich isotherm.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Miguel Recio-Poo, Angel Morales-Garcia, Francesc Illas, Stefan T. T. Bromley
Summary: In this study, the interrelation between crystallinity, surface hydroxylation, and electronic structure in titania nanoparticles (NPs) was investigated using density functional theory-based calculations. The results showed that the local coordination environments of the atoms in annealed non-crystalline NPs became similar to those in faceted crystalline anatase NPs with increasing hydroxylation. Highly hydroxylated annealed NPs also exhibited similar electronic energy gaps and band edge orbital characters to crystalline anatase NPs. These findings suggest that the anatase crystal structure may not be essential for TiO2 NP applications, and crystal-like NPs could exist in other nanomaterials.
Article
Nanoscience & Nanotechnology
Jodie A. Yuwono, Patrick Burr, Conor Galvin, Alison Lennon
Summary: Density functional theory calculations were used to study phase transformations, Li+ diffusion, and charge-transfer reactions in LixTiO2. It was found that in amorphous TiO2, the energy barrier for Li+ diffusion decreases with increasing Li+ fraction, with longer Li-Ti and Li-O interactions having lower insertion energies and higher migration barriers. Amorphous TiO2 exhibits both surface and bulk storage mechanisms due to its disordered atomic arrangement and increased Li+ diffusivity at higher fractions.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Inorganic & Nuclear
Ruifeng Zhou, Shuyi Yang, E. Tao, Xinyu Xiao, Lin Liu, Yun Li
Summary: The prepared GO-TiO2 composite material showed excellent adsorption performance for removing Cr3+ from wastewater. Characterization analyses demonstrated the uniform dispersion of TiO2 on the surface of GO and the retained oxygen-containing functional groups. The adsorption process followed quasi-second-order kinetic equation and Langmuir equation, with a stable removal efficiency over 85% after five cycles, indicating great potential for practical applications.
JOURNAL OF SOLID STATE CHEMISTRY
(2021)
Article
Chemistry, Physical
Xiaoyang Wang, Liang Zhang, Yuxiang Bu, Wenming Sun
Summary: This study revealed the effect of Pt atoms on oxygen vacancy migration and found that under oxygen-rich conditions, the substitution of Pt atoms can affect the formation and migration of oxygen vacancies. In bimetal centers, the interactions between atoms can influence the process of water dissociation.
Article
Engineering, Chemical
Szu-Nung Kao, Ying-Chieh Hung, Yusuke Shimoyama, Chieh-Ming Hsieh, Bor Kae Chang
Summary: Recent research has shown a growing interest in developing titanium dioxide (TiO2) based anodes for lithium ion batteries due to their high theoretical specific capacity, safety, chemical stability, and abundance. Niobium-doped (Nb-doped) TiO2 anodes have been proposed and shown to improve cycling stability and performance in lithium ion batteries. The study used first principles calculations to reveal the mechanism behind the superior performance of Nb-doped TiO2 compared to pristine TiO2, showing improved lithium intercalation process and electronic conductivity.
JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS
(2021)
Article
Chemistry, Physical
Farman Ullah, Robabeh Bashiri, Norani Muti Mohamed, Adriana Zaleska-Medynska, Chong Fai Kait, Usman Ghani, Muhammad Umair Shahid, Mohamed Shuaib Mohamed Saheed
Summary: The characteristics of the interface between one-dimensional titanium dioxide (1D TiO2) photoanodes and graphene quantum dots (GQDs) were studied using both density functional theory (DFT) and experimental methods. The results showed that the interface structure significantly enhanced the photocatalytic hydrogen production efficiency, with a five-fold increase in hydrogen production rate. Additionally, a mechanism for photogenerated electron transfer and energy-band-matching at the hybrid interface was proposed.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Takahiro Chiba, Kenji Iida, Shinya Furukawa, Jun-ya Hasegawa
Summary: The study investigates the effect of electric fields on hydrogen or proton transfer through hydroxyl groups on an anatase TiO2 (101) surface using first-principles density functional theory and the modern theory of polarization. Unidirectional surface proton transfer induced by external electric fields at different orientations towards the surface is the focus of this research. The preferred pathway for proton transfer can change depending on the magnitude and direction of the electric field. Detailed analysis reveals that the variation in the energy profile with the electric field is significantly different from the classical electric work of an electric field carrying a point charge. The electric field effect on the energy profile of proton transfer is governed by the rearrangement of the chemical bond network at the interface between water molecules and the surface.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Engineering, Chemical
Jiachun Su, Jiancheng Yang, Mingkai Zhang, Mengkai Gao, Yiqing Zhang, Mengyi Gao, Long Chen, Yuan Huang, Zhuozhi Wang, Boxiong Shen
Summary: In this study, the modified V/Ti catalyst and the VRu/Ti catalyst doped with RuO2 were used for the heterogeneous catalytic oxidation of Hg0 removal. It was found that the VRu/Ti catalyst exhibited higher activity and Cl2 yield compared to V/Ti catalyst. The doping of Ru species caused changes in oxygen vacancies and electronic structure, resulting in enhanced nucleophilicity and weakened electrophilicity. This led to more active dissociation of HCl on VRu/Ti catalyst and a lower energy barrier for the mixed reaction pathway, indicating that Ru species improves the oxidation activity through a special Semi-Deacon reaction. The conclusions of this study provide important support for future modification research.
CHEMICAL ENGINEERING SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Fan Yang, Liangying Wen, Dong Yue, Yan Zhao, Qin Peng, Meilong Hu, Zhongqing Yang
Summary: The fluidized carbochlorination behaviors of TiO2 and C with different proportions were compared and analyzed experimentally. The mechanisms of rutile TiO2 with carbon chlorination reaction were studied, and the microscopic action behaviors of adding carbon to promote the chlorination reaction of TiO2 were explored. The experimental results showed that the carbochlorination rate increased with the increase of C content. SEM and EDS images of the residue after the carbo-chlorination indicated cobblestone shaped TiO2 particles with peeling off on the surfaces. Flocs composed mainly of TiO2, C, and other substances were observed on the surface. The core reduction reaction of TiO2 solid particles occurred during the carbochlorination process. Simulation results demonstrated that with the increase of the atomic proportion of C, more Cl atoms bonded to the surface, and the adsorption energies of the systems were lower compared to low carbon proportions. The increase of C content was conducive to the increase of bond numbers and the stability of the adsorption structures.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Engineering, Environmental
Shuhui Zhang, Liwei Wang, Yan Zhang, Fan Cao, Qie Sun, Xiaohan Ren, Ronald Wennersten
Summary: The study explores the influence mechanism of hydroxyl groups on the adsorption of SO2 by activated carbon through experiments and simulations. The results show that hydroxyl functional groups promote the physical adsorption of SO2 on activated carbon by increasing its polarity. The hydroxyl groups also enhance the physisorption of SO2 and H2O through dipole-dipole interactions and hydrogen bonding. The coexistence of SO2, H2O, and O2 on activated carbon promotes their mutual physisorption through non-covalent interactions.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2022)
Article
Chemistry, Multidisciplinary
Mariana C. O. Monteiro, Federico Dattila, Nuria Lopez, Marc T. M. Koper
Summary: The presence of multivalent cations has been shown to affect CO2 electroreduction and competing hydrogen evolution reactions, with acidic cations favoring CO2RR at low overpotentials in acidic media. Cation acidity correlates with the activity and onset of the water reduction reaction, with weakly hydrated trivalent species exhibiting the highest activity. Among the nonacidic cations, Cs+, Ba2+, and Nd3+ show coordination to adsorbed CO2, enabling stabilization of the *CO2- intermediate and barrierless protonation to COOH and other reduction products.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Ana Sanchez-Grande, Huu Chuong Nguyen, Koen Lauwaet, Jonathan Rodriguez-Fernandez, Esther Carrasco, Borja Cirera, Zhaozong Sun, Jose Ignacio Urgel, Rodolfo Miranda, Jeppe Lauritsen, Jose M. Gallego, Nuria Lopez, David Ecija
Summary: The structural and electronic properties of CoO nanoislands grown on Au(111) were studied using scanning probe microscopy and density functional theory. Two distinct phases were observed, and the effects of surface registry on the compression of the oxide adlayer and water adsorption were revealed. Additionally, the use of external voltage pulses can modify the phases, suggesting a potential method to control the structure and reactivity of transition metal oxides.
Article
Chemistry, Physical
Yansong Zhou, Antonio Jose Martin, Federico Dattila, Shibo Xi, Nuria Lopez, Javier Perez-Ramirez, Boon Siang Yeo
Summary: Scientists have discovered that using inorganic nickel oxygenate-derived electrocatalysts can efficiently convert CO2 into C-3 to C-6 hydrocarbons, with a Faradaic efficiency of up to 6.5%. This is in contrast to metallic nickel, which shows little to no activity. The study reveals that atom polarization is key in preventing nickel poisoning and enabling the reduction of CO2 into valuable products.
Article
Chemistry, Physical
Julian Geiger, Albert Sabadell-Rendon, Nathan Daelman, Nuria Lopez
Summary: In this study, a data-driven approach was proposed to investigate the electronic structure complexity of ceria-based single-atom catalysts. By constructing a database and utilizing feature selection and a Bayesian algorithm, a parsimonious model describing dynamic charge transfer was obtained. This work contributes to understanding the electronic structure of metal/oxide interfaces.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Chemistry, Physical
Giuliano Carchini, Ahmed Hamza, Ibnelwaleed A. Hussein, Mohammed Saad, Mohamed Mahmoud, Reyad Shawabkeh, Santiago Aparicio
Summary: This study investigates the underground storage of hydrogen in depleted gas reservoirs to avoid seasonal fluctuations in hydrogen supply and assure long-term energy security.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Matteo Vanni, Vera Giulimondi, Andrea Ruiz-Ferrando, Frank Krumeich, Adam H. Clark, Sharon Mitchell, Nuria Lopez, Javier Perez-Ramirez
Summary: The lack of selective and stable catalysts hinders the practical implementation of CH2Br2 hydrodebromination to CH3Br. Palladium has potential as the most active metal for this reaction, but the tendency of metal nanoparticles to form C2+ products and methane limits its use. This study explores the impact of host effects on nanostructured palladium-based hydrodebromination catalysts, and identifies that stabilization of isolated Pd sites on carbon-based supports enables suppression of C-C coupling and promotes selective hydrogenation of the CH2Br* intermediate to CH3Br.
Article
Chemistry, Physical
Thaylan Pinheiro Araujo, Jordi Morales-Vidal, Tangsheng Zou, Mikhail Agrachev, Simon Verstraeten, Patrik O. O. Willi, Robert N. N. Grass, Gunnar Jeschke, Sharon Mitchell, Nuria Lopez, Javier Perez-Ramirez
Summary: Mixed zinc-zirconium oxides, ZnZrOx, synthesized using flame spray pyrolysis (FSP) exhibit higher methanol productivity and enhanced performance compared to coprecipitated (CP) catalysts. In-depth characterization and theoretical simulations reveal that FSP maximizes surface area and atomically dispersed Zn2+ sites, leading to improved catalytic activity. The study also demonstrates the working mechanism of the flame-made catalyst and provides valuable insights for the development of cost-effective and earth-abundant catalysts for methanol synthesis.
ADVANCED ENERGY MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Thaylan Pinheiro Araujo, Jordi Morales-Vidal, Georgios Giannakakis, Cecilia Mondelli, Henrik Eliasson, Rolf Erni, Joseph A. Stewart, Sharon Mitchell, Nuria Lopez, Javier Perez-Ramirez
Summary: Ternary Pd-In2O3/ZrO2 catalysts prepared by wet impregnation exhibit selective and stable architecture under CO2 hydrogenation conditions, irrespective of the order of addition of Pd and In phases on the zirconia carrier. The rapid restructuring of the catalysts is driven by the metal-metal oxide interaction energetics. The presence of InPdx alloy particles decorated by InOx layers prevents performance losses associated with Pd sintering.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Haibin Ma, Enric Ibanez-Ale, Ramesha Ganganahalli, Javier Perez-Ramirez, Nuria Lopez, Boon Siang Yeo
Summary: In this study, it was discovered that carbonate intermediates can be adsorbed on a copper electrode during electrochemical CO2 reduction reaction (eCO(2)RR) and can be reduced to formate. The nature of active sites and the mechanism for the reduction of carbonate to formate were also elucidated. These findings provide a potential pathway to mitigate carbonate formation during eCO(2)RR.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Chunmiao Ye, Federico Dattila, Xiaoting Chen, Nuria Lopez, Marc T. M. Koper
Summary: Understanding the role of cations in the electrochemical CO2 reduction process is crucial for practical application. This study investigates how cations influence the formation of HCOOH and CO on PdMLPt-(111) in pH 3 electrolytes. The presence of cations decreases the onset potential of HCOOH and CO, with a stronger effect on HCOOH formation. These findings provide insights for evaluating the effects of cationic electrolytes on the activity and selectivity in CO2RR on Pd-Pt catalysts.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Multidisciplinary Sciences
Huize Wang, Ranga Rohit Seemakurthi, Gao-Feng Chen, Volker Strauss, Oleksandr Savateev, Guangtong Hai, Liangxin Ding, Nuria Lopez, Haihui Wang, Markus Antonietti
Summary: This study presents an advanced method for ammonia synthesis at ambient conditions using laser-induced nitrogen fixation. The method achieves a significantly higher yield rate compared to existing methods, making it a promising approach for sustainable ammonia production.
NATURE COMMUNICATIONS
(2023)
Article
Multidisciplinary Sciences
Vera Giulimondi, Andrea Ruiz-Ferrando, Georgios Giannakakis, Ivan Surin, Mikhail Agrachev, Gunnar Jeschke, Frank Krumeich, Nuria Lopez, Adam H. Clark, Javier Perez-Ramirez
Summary: This study demonstrates the bifunctionality of carbon supports and metal sites in the acetylene hydrochlorination catalytic cycle, and proposes potential binding sites for acetylene and a viable reaction profile. The results highlight the importance of optimizing both metal and support components for catalyst design.
NATURE COMMUNICATIONS
(2023)
Article
Computer Science, Interdisciplinary Applications
Sergio Pablo-Garcia, Santiago Morandi, Rodrigo A. Vargas-Hernandez, Kjell Jorner, Zarko Ivkovic, Nuria Lopez, Alan Aspuru-Guzik
Summary: GAME-Net is a graph deep learning model trained with small molecules containing a wide set of functional groups for predicting the adsorption energy of closed-shell organic molecules on metal surfaces, avoiding expensive density functional theory simulations. The model yields a mean absolute error of 0.18 eV on the test set and is 6 orders of magnitude faster than density functional theory.
NATURE COMPUTATIONAL SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Albert Sabadell-Rendon, Kamila Kazmierczak, Santiago Morandi, Florian Euzenat, Daniel Curulla-Ferre, Nuria Lopez
Summary: This article introduces the Automated MUltiscale Simulation Environment (AMUSE), which is a framework that integrates detailed atomistic information on materials and reactions to predict the performance of heterogeneous catalytic full-scale reactors. It demonstrates the capabilities of AMUSE in computational investigation of heterogeneous catalytic reactions and provides essential information for catalyst design.
Review
Chemistry, Multidisciplinary
Ernest Pastor, Laura Montanes, Ana Gutierrez-Blanco, Franziska S. Hegner, Camilo A. Mesa, Nuria Lopez, Sixto Gimenez
Summary: This review discusses the impact of crystal facets and disorder on photoelectrochemical reactivity, highlighting how crystal orientation influences the energetics and transport of reactive charges, ultimately determining PEC activity. The evaluation of facet stability on the tendency for solid reconstruction during catalytic processes is also emphasized, as well as the experimental and computational challenges that need to be overcome to characterize the role of exposed facets and disorder in catalytic performance.
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)
