Article
Chemistry, Physical
Peng Bai, Matthew Neurock, J. Ilja Siepmann
Summary: This study utilizes first-principles grand-canonical simulations to predict water adsorption on H-ZSM-5 zeolites under specified experimental conditions, with the use of inexpensive force fields and a pool-based parallelization algorithm to improve simulation efficiency. The results show that H+ exchange significantly increases the hydrophilicity of zeolite MFI and a substantial amount of water is present even at very low relative humidities.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Wen-De Hu, Chuan-Ming Wang, Yang-Dong Wang, Jun Ke, Guang Yang, Yu-Jue Du, Wei-Min Yang
Summary: The study systematically investigates the active surface structure and reaction mechanism of syngas conversion on ZnAl2O4 spinel oxide, identifying ZnAl2O4(111) as the active surface for the conversion of syngas to methanol. Different reaction pathways are compared kinetically, highlighting the essential role of the zeolite component in bifunctional catalysts for syngas conversion.
APPLIED SURFACE SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Luis E. Gonzalez, David J. Gonzalez
Summary: The static and dynamic properties of several bulk liquid 4d transition metals near their respective melting points have been evaluated using ab-initio molecular dynamics simulations. The results demonstrate the existence of ordered structures and special collective excitations, and further study several transport coefficients.
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS
(2022)
Article
Chemistry, Physical
Xiangli Wen, Pengpeng Bai, Shuqi Zheng, Yu Tian
Summary: The surface properties and adsorption behavior of H2S on different layered FeS surfaces were studied, showing that H2S dissociation was most favorable on the FeS(011) surface. The different dissociation behavior was found to be related to both the electronic properties of the surfaces and the adsorption configurations of the transition states.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Ruofan Sun, Liang Pu, Haishuai Yu, Minghao Dai, Yanzhong Li
Summary: Constructing a fence is a common measure to prevent potential liquid hydrogen leakage, and evaluating its effects is essential for the safe use of hydrogen energy. Results show that different fence scenarios have distinct impacts on the spread of hydrogen flammable cloud and liquid hydrogen pool. A full fence reduces the spread scale of the flammable cloud but has the longest duration, while a downwind half fence leads to the greatest spread distance. No fence results in the smallest diffusion scale of the flammable cloud in the atmosphere.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Physical
Aritri Biswas, Bhabani S. Mallik
Summary: In this study, the vibrational spectral profile of the intrinsic cationic and anionic probe stretch modes in methylammonium formate (MAF) was investigated using first principles molecular dynamics simulations and density functional theory approaches. It was found that van der Waals dispersion forces play a crucial role in interpreting the interionic interactions. The 2D IR correlation spectra were computed to measure the dynamics of vibrational spectral diffusion, showing loss of frequency correlation and providing detailed information on the spectral bands and dynamics of the protic ionic liquid (PIL).
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
K. C. Bhamu, Jin Suk Chung, Sung Gu Kang
Summary: This study investigates the dehydrogenation of liquid organic hydrogen carrier, 1,1,6,6-tetracyclohexylhexane, using various DFT-based approaches. The results show that BN substitution can decrease the dehydrogenation energy and influence the energy barrier for dehydrogenation, indicating a change in the chemical reactivity of LOHC.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Nuclear Science & Technology
Yue-Lin Liu, Lu Wang, Kun Jie Yang, Peng Shao
Summary: The effect of carbon on hydrogen retention in molybdenum (Mo) has been studied using first-principles simulations. The results show that impurity carbon has little effect on the capturing of hydrogen vacancies in Mo, but it can increase the energy barrier for hydrogen diffusion near the Mo-carbon layer, preventing hydrogen from diffusing and permeating in Mo. These findings are important for understanding the mechanism of bubble formation due to carbon impurity implantation and for designing future Mo-based nuclear materials.
NUCLEAR MATERIALS AND ENERGY
(2022)
Article
Chemistry, Multidisciplinary
Amit Kumar, Daniel Armstrong, Gavin Peters, Manjula Nagala, Sally Shirran
Summary: This study presents a novel method for the direct synthesis of polyureas from diamines and methanol using a ruthenium pincer catalyst. By replacing toxic diisocyanates with renewable and less toxic methanol, the overall process becomes safer and more sustainable. Additionally, the method has been shown to be versatile by synthesizing renewable, chiral, and C-13-labeled polyureas.
CHEMICAL COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Zefeng Ren, Ruidan Zhang, Ting Luo, Wei-Wang Zeng, Chuanyao Zhou, Xueming Yang
Summary: Surfacesensitive sum frequency generation vibrational spectroscopy (SFG-VS) was used to study the adsorption and reaction of methanol on TiO2(110) at near ambient pressure and 400K. The results showed that bridge-bonded methoxy (CH3Ob) was the dominant adsorbed species on TiO2(110) at an elevated pressure of methanol. By evacuating the methanol gas, only CH3Ob species remained on the surface, which was confirmed by UV irradiation experiments. It was also found that the recombinative desorption of bridging hydroxyl (OHb) groups can facilitate the continuous dissociative adsorption of methanol and the continuous generation of CH3Ob.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Materials Science, Multidisciplinary
Tian Xie, Yao Yang, Jingya Wang, Tao Ying, Zhutian Xu, Xiaoqin Zeng
Summary: The adsorption energy of F, H on the titanium surface with 46 doping elements was calculated using the first-principles approach. It was found that the adsorption energy decreased with the doping of C, N, etc., while increased with Be, Mg, etc. doping, compared to Ti in fuel cell environment. The increase of adsorption energy would enhance corrosion resistance, which is supported by previous research, and provide guidance for the design of corrosion-resistant Ti alloy bipolar plates.
METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE
(2023)
Article
Chemistry, Physical
Shengshu Yang, Fang Zhang, Haifa Qiu, Ming Yang, Fengjuan Qin, Hao Tang, Wenxing Chen, Zhengang Liu
Summary: This study reports a rational strategy to achieve efficient hydrogen production by anchoring atomically dispersed nickel on vacancy-abundant boron nitride nanosheets. The study provides a novel approach for developing high-performance and stable single-atom nickel catalysts for sustainable hydrogen production.
Review
Chemistry, Inorganic & Nuclear
Nidhi Garg, Ankita Sarkar, Basker Sundararaju
Summary: Transition metal-catalyzed hydrogen transfer reactions using alcohols, acids, etc. as hydrogen donors have been proven as practical alternatives to direct hydrogenation reactions requiring toxic, flammable molecular hydrogen. Methanol, with its high H/C ratio and renewable feedstock availability, is a promising candidate for transfer hydrogenation reactions, but its dehydrogenation is a high-energy process requiring a catalyst with capabilities to surpass high-energy states.
COORDINATION CHEMISTRY REVIEWS
(2021)
Article
Materials Science, Multidisciplinary
Kushal Ramakrishna, Attila Cangi, Tobias Dornheim, Andrew Baczewski, Jan Vorberger
Summary: Theoretical understanding of plasmon behavior is crucial for interpreting inelastic scattering diagnostics in experiments. Using LR-TDDFT as a first-principles framework, a comprehensive analysis of plasmons in aluminum was conducted, comparing results with different models and measurements.
Article
Engineering, Environmental
Xianglei Cao, Changyan Guo, Liugen Zhang, Meng Wang, Jia Guo, Yanfang Ma, Tingxiang Chen, Jide Wang
Summary: In this study, the photocatalytic gas-liquid products and formation rules/paths were summarized using C1-3 alcohols as substrates, and the reaction mechanisms were inferred based on experimental data and calculation. Gaseous products such as CH4, CO, C2H4 or C2H6 were detected along with hydrogen during the photocatalytic alcohols decomposition. The highest hydrogen yield of 65.98 mmol/g within 6 hours was achieved from the photocatalytic decomposition of isopropyl alcohol, which was confirmed to be the best substrate for hydrogen production due to the lowest CO content. The selectivity of acetal produced from ethanol reached 99% in liquid products. This work can promote the development of photocatalytic alcohol decomposition for higher purity hydrogen production and higher value-added liquid products.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Multidisciplinary Sciences
Kim Naudts, Yiying Chen, Matthew J. McGrath, James Ryder, Aude Valade, Juliane Otto, Sebastiaan Luyssaert
Article
Chemistry, Physical
Evgenii O. Fetisov, David B. Harwood, I-Feng William Kuo, Samah E. E. Warrag, Maaike C. Kroon, Cor J. Peters, J. Ilja Siepmann
JOURNAL OF PHYSICAL CHEMISTRY B
(2018)
Article
Multidisciplinary Sciences
Sebastiaan Luyssaert, Guillaume Marie, Aude Valade, Yi-Ying Chen, Sylvestre Njakou Djomo, James Ryder, Juliane Otto, Kim Naudts, Anne Sofie Lanso, Josefine Ghattas, Matthew J. McGrath
Article
Physics, Applied
Brad A. Steele, Samantha M. Clarke, Matthew P. Kroonblawd, I-Feng W. Kuo, Philip. F. Pagoria, Sergey N. Tkachev, Jesse S. Smith, Sorin Bastea, Laurence E. Fried, Joseph M. Zaug, Elissaios Stavrou, Oliver Tschauner
APPLIED PHYSICS LETTERS
(2019)
Article
Environmental Sciences
P. Ciais, Y. Wang, R. Andrew, F. M. Breon, F. Chevallier, G. Broquet, G. J. Nabuurs, G. Peters, M. McGrath, W. Meng, B. Zheng, S. Tao
ENVIRONMENTAL RESEARCH LETTERS
(2020)
Article
Chemistry, Physical
Samantha M. Clarke, Brad A. Steele, Matthew P. Kroonblawd, Dongzhou Zhang, I-Feng W. Kuo, Elissaios Stavrou
JOURNAL OF PHYSICAL CHEMISTRY B
(2020)
Article
Biodiversity Conservation
Roberta Farina, Renata Sandor, Mohamed Abdalla, Jorge Alvaro-Fuentes, Luca Bechini, Martin A. Bolinder, Lorenzo Brilli, Claire Chenu, Hugues Clivot, Massimiliano De Antoni Migliorati, Claudia Di Bene, Christopher D. Dorich, Fiona Ehrhardt, Fabien Ferchaud, Nuala Fitton, Rosa Francaviglia, Uwe Franko, Donna L. Giltrap, Brian B. Grant, Bertrand Guenet, Matthew T. Harrison, Miko U. F. Kirschbaum, Katrin Kuka, Liisa Kulmala, Jari Liski, Matthew J. McGrath, Elizabeth Meier, Lorenzo Menichetti, Fernando Moyano, Claas Nendel, Sylvie Recous, Nils Reibold, Anita Shepherd, Ward N. Smith, Pete Smith, Jean-Francois Soussana, Tommaso Stella, Arezoo Taghizadeh-Toosi, Elena Tsutskikh, Gianni Bellocchi
Summary: Simulation models representing soil organic carbon dynamics were evaluated through comparison with experimental data from long-term bare-fallow plots at six sites. The study found that using a generic parameterization applicable in Central Europe proved to be adequate in describing changes in SOC, providing sufficiently reliable estimates compared to models with separate calibration strategies.
GLOBAL CHANGE BIOLOGY
(2021)
Article
Geosciences, Multidisciplinary
Ana Maria Roxana Petrescu, Chunjing Qiu, Matthew J. McGrath, Philippe Peylin, Glen P. Peters, Philippe Ciais, Rona L. Thompson, Aki Tsuruta, Dominik Brunner, Matthias Kuhnert, Bradley Matthews, Paul I. Palmer, Oksana Tarasova, Pierre Regnier, Ronny Lauerwald, David Bastviken, Lena Hoeglund-Isaksson, Wilfried Winiwarter, Giuseppe Etiope, Tuula Aalto, Gianpaolo Balsamo, Vladislav Bastrikov, Antoine Berchet, Patrick Brockmann, Giancarlo Ciotoli, Giulia Conchedda, Monica Crippa, Frank Dentener, Christine D. Groot Zwaaftink, Diego Guizzardi, Dirk Guenther, Jean-Matthieu Haussaire, Sander Houweling, Greet Janssens-Maenhout, Massaer Kouyate, Adrian Leip, Antti Leppanen, Emanuele Lugato, Manon Maisonnier, Alistair J. Manning, Tiina Markkanen, Joe McNorton, Marilena Muntean, Gabriel D. Oreggioni, Prabir K. Patra, Lucia Perugini, Isabelle Pison, Maarit T. Raivonen, Marielle Saunois, Arjo J. Segers, Pete Smith, Efisio Solazzo, Hanqin Tian, Francesco N. Tubiello, Timo Vesala, Guido R. van der Werf, Chris Wilson, Soenke Zaehle
Summary: This study provides a comprehensive synthesis of methane (CH4) and nitrous oxide (N2O) emissions in the European Union and UK using various methods. It compares the results with national greenhouse gas inventories reported by parties and identifies differences in estimates due to the inclusion of natural and anthropogenic fluxes. It highlights the importance of spatial distribution and attribution of emissions in monitoring and mitigating anthropogenic emissions under the Paris Agreement. Rating: 8 out of 10.
EARTH SYSTEM SCIENCE DATA
(2023)
Article
Geosciences, Multidisciplinary
Ana Maria Roxana Petrescu, Chunjing Qiu, Philippe Ciais, Rona L. Thompson, Philippe Peylin, Matthew J. McGrath, Efisio Solazzo, Greet Janssens-Maenhout, Francesco N. Tubiello, Peter Bergamaschi, Dominik Brunner, Glen P. Peters, Lena Hoeglund-Isaksson, Pierre Regnier, Ronny Lauerwald, David Bastviken, Aki Tsuruta, Wilfried Winiwarter, Prabir K. Patra, Matthias Kuhnert, Gabriel D. Oreggioni, Monica Crippa, Marielle Saunois, Lucia Perugini, Tiina Markkanen, Tuula Aalto, Christine D. Groot Zwaaftink, Yuanzhi Yao, Chris Wilson, Giulia Conchedda, Dirk Guenther, Adrian Leip, Pete Smith, Jean-Matthieu Haussaire, Antti Leppanen, Alistair J. Manning, Joe McNorton, Patrick Brockmann, Albertus Johannes Dolman
Summary: Reliable quantification of greenhouse gas sources and sinks is crucial for monitoring progress in reducing anthropogenic emissions. This study synthesizes CH4 and N2O emissions for the EU27 C UK using advanced BU and TD data sources. It compares emission estimates from national inventories, ecosystem models, and inverse modeling, highlighting the impact of different approaches on results.
EARTH SYSTEM SCIENCE DATA
(2021)
Article
Geosciences, Multidisciplinary
Ana Maria Roxana Petrescu, Matthew J. McGrath, Robbie M. Andrew, Philippe Peylin, Glen P. Peters, Philippe Ciais, Gregoire Broquet, Francesco N. Tubiello, Christoph Gerbig, Julia Pongratz, Greet Janssens-Maenhout, Giacomo Grassi, Gert-Jan Nabuurs, Pierre Regnier, Ronny Lauerwald, Matthias Kuhnert, Juraj Balkovic, Mart-Jan Schelhaas, Hugo A. C. Denier van der Gon, Efisio Solazzo, Chunjing Qiu, Roberto Pilli, Igor B. Konovalov, Richard A. Houghton, Dirk Guenther, Lucia Perugini, Monica Crippa, Raphael Ganzenmueller, Ingrid T. Luijkx, Pete Smith, Saqr Munassar, Rona L. Thompson, Giulia Conchedda, Guillaume Monteil, Marko Scholze, Ute Karstens, Patrick Brockmann, Albertus Johannes Dolman
Summary: Reliable quantification of atmospheric CO2 sources and sinks is crucial for monitoring emissions progress under international agreements. This study integrates various data sources and models to estimate CO2 fluxes for the EU and UK, highlighting uncertainties and the challenges in comparing different approaches. The study concludes that current independent methods align with national inventories but have large uncertainties due to model differences and varying definitions of CO2 fluxes.
EARTH SYSTEM SCIENCE DATA
(2021)
Article
Chemistry, Multidisciplinary
Brad A. Steele, Nir Goldman, I-Feng W. Kuo, Matthew P. Kroonblawd
Article
Chemistry, Multidisciplinary
Jasmine K. Hinton, Samantha M. Clarke, Brad A. Steele, I-Feng W. Kuo, Eran Greenberg, Vitali B. Prakapenka, Martin Kunz, Matthew P. Kroonblawd, Elissaios Stavrou
Article
Geosciences, Multidisciplinary
Yi-Ying Chen, Barry Gardiner, Ferenc Pasztor, Kristina Blennow, James Ryder, Aude Valade, Kim Naudts, Juliane Otto, Matthew J. McGrath, Carole Planque, Sebastiaan Luyssaert
GEOSCIENTIFIC MODEL DEVELOPMENT
(2018)
Article
Geosciences, Multidisciplinary
Chao Yue, Philippe Ciais, Sebastiaan Luyssaert, Wei Li, Matthew J. McGrath, Jinfeng Chang, Shushi Peng
GEOSCIENTIFIC MODEL DEVELOPMENT
(2018)
Article
Geosciences, Multidisciplinary
Yiying Chen, James Ryder, Vladislav Bastrikov, Matthew J. McGrath, Kim Naudts, Juliane Otto, Catherine Ottle, Philippe Peylin, Jan Polcher, Aude Valade, Andrew Black, Jan A. Elbers, Eddy Moors, Thomas Foken, Eva van Gorsel, Vanessa Haverd, Bernard Heinesch, Frank Tiedemann, Alexander Knohl, Samuli Launiainen, Denis Loustau, Jerome Ogee, Timo Vessala, Sebastiaan Luyssaert
GEOSCIENTIFIC MODEL DEVELOPMENT
(2016)
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)