Article
Nanoscience & Nanotechnology
Min-Kyu Son, Linfeng Pan, Matthew T. Mayer, Anders Hagfeldt, Michael Gratzel, Jingshan Luo
Summary: Cuprous oxide is a promising photocathode material for PEC water splitting, but suffers from poor stability in strong acidic or alkaline conditions. Improvements in performance have been made by introducing nanostructures and catalysts, but further research is needed to establish suitable protection strategies for durable PEC water splitting.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Physical
Alexander Gloystein, Jack Anthony Creed, Niklas Nilius
Summary: This work explores the nature of the (root 3 x root 3)R30 degrees reconstruction of the Cu2O(111) surface. It confirms that the nanopyramidal reconstruction model is valid for both thin films and bulk samples, and provides a detailed characterization of the reconstructed surface using STM and conductance spectra measurements.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Wenliang Zhu, Kohei Okada, Naoki Hoshida, Yumi Yoshida, Alessandro Martucci, Jiliang Zhu, Elia Marin, Giuseppe Pezzotti
Summary: In this study, Raman and X-ray photoelectron spectroscopies were used to analyze the compositional and structural variations of activated carbon (AC) generated from different carbonate sources in three types of systems, PVDF/M2CO3 (M = Li, Na, and K). The results show that the structure of AC strongly depends on the type and content of the initial carbonate, which is determined by practical dehydrofluorination reactions and oxygen incorporation in AC. This study provides insights into the PVDF dehydrofluorination process and the formation of activated carbon, contributing to optimizing the material performance of percolative composites for flexible energy storage applications.
Article
Nanoscience & Nanotechnology
I-Hsiang Tseng, Yu-Hsuian Yang, Yi-Ting Chen, Liang-Ching Hsu
Summary: Naturally hierarchical nanostructures of leaves were replicated on polyimide films to obtain biomimetic substrates for p-type semiconductor Cu2O. The chemical states of Cu2O and hydrophobicity on the photocatalytic films were adjustable by varying the process time. The obtained films showed activity in converting CO2 into CO under visible light illumination, and the production rate of CO could be further improved by tailoring the amount and composition of copper oxides.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Environmental Sciences
Azam Khan, Inam Ullah, Afaq Ullah Khan, Bilal Ahmad, Khadijah Mohammedsaleh Katubi, Norah Salem Alsaiari, Muhammad Saleem, Mohd Zahid Ansari, Jianjun Liu
Summary: This study investigates the impact of CuO and SnO2-based catalysts with different CuO concentrations on photocatalytic and supercapacitor applications. Three different CuO/SnO2 composites were prepared and their optimized performance was evaluated. The results show that the CuO/SnO2 nanocomposite exhibits enhanced photocatalytic degradation performance and improved capacitive performance compared to pure SnO2 and CuO.
Article
Mathematics, Interdisciplinary Applications
Manzoor Ahmad, Akbar Zada, Mehran Ghaderi, Reny George, Shahram Rezapour
Summary: The main purpose of this paper is to investigate the existence and Ulam-Hyers stability of solutions of a nonlinear neutral stochastic fractional differential system. The existence and uniqueness of solutions to the proposed system are proved by using fixed point theorems and the Banach contraction principle. Additionally, the stability of the solutions to the suggested system is studied using fundamental schemes of fractional calculus. An example is also provided to illustrate the main result.
FRACTAL AND FRACTIONAL
(2022)
Article
Chemistry, Physical
Siqi Xiang, Yihan Liang, Mengcheng Zhou, Xinfang Zhang
Summary: Thermoelectric materials based on Cu1.8S face challenges in high-temperature applications due to oxidation and spontaneous decomposition. However, partially replacing S atoms with Se can significantly enhance the anti-oxidation and anti-decomposition capacities of Cu1.8S materials, while improving their thermoelectric performance.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Materials Science, Ceramics
Siqi Xiang, Yihan Liang, Xinfang Zhang
Summary: Mn doping and S-evaporation can optimize the carrier concentration and introduce pore defects, thus improving the thermoelectric properties and thermal stability of cuprous sulfide materials.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2022)
Article
Materials Science, Multidisciplinary
Xue Peng, Yanfei Lv, Shichao Zhao
Summary: This paper investigates the CVD synthesis and thermal oxidation behavior of p-type inorganic semiconductor material Cu3P. The study provides insights into the preparation of inorganic phosphide nanofilms and highlights the importance of considering thermal oxidation for practical applications.
Article
Chemistry, Multidisciplinary
Qiao Chen, Jingyun Weng, Gabriele Sadowski, Yuanhui Ji
Summary: The influence of temperature, stirring speed, and polymeric excipients on the crystal growth kinetics of active pharmaceutical ingredients (APIs) mesalazine and allopurinol was systematically investigated using experimental measurement and a chemical potential gradient model. The results showed that the two-step chemical potential gradient model accurately modeled the API crystal growth kinetics. Excipients, such as PEG, HPMC, and PVP, played a crucial role in inhibiting API crystal growth by improving solubility and reducing the crystal growth rate. The study provided a mechanistic understanding of how polymers inhibit API crystal growth.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Multidisciplinary
Martin Dahlqvist, Johanna Rosen
Summary: MAX phases are layered materials with both metallic and ceramic properties, serving as parent materials for the synthesis of two-dimensional MXene materials. In this study, a theoretical investigation and historical survey of MAX phase alloys were conducted, predicting thermodynamically stable compositions that have not been experimentally reported. The stability of the i-MAX and solid solution MAX phases depends on the size and composition of the A-group element, providing potential avenues for further expansion of the MAX phase and MXene chemistries.
Article
Green & Sustainable Science & Technology
Christian Gauss, Marzieh Kadivar, Kent A. Harries, Holmer Savastano
Summary: The environmentally friendly treatment of bamboo using citric acid and boron compounds significantly improved the dimensional stability and thermal properties of the bamboo. The chemical modification with citric acid reduced moisture uptake and swelling, while boron compounds enhanced thermal stability. However, mechanical properties were affected differently, with improvements in some aspects and decreases in others upon chemical treatment.
JOURNAL OF CLEANER PRODUCTION
(2021)
Article
Mathematics, Interdisciplinary Applications
Shahzad Sarwar
Summary: In this article, we investigate a Caputo type variable order fractional differential equation, discussing the existence-uniqueness, continuity and global existence of the solution. Moreover, we present a novel study on Ulam-Hyers stability of the equation.
FRACTAL AND FRACTIONAL
(2022)
Article
Engineering, Multidisciplinary
Vipin Kumar, Mohamed Djemai
Summary: The main objective of this article is to establish the existence, stability, and controllability results for piecewise nonlinear impulsive dynamic systems on an arbitrary time domain. The existence of a unique solution is proved using the Banach fixed point theorem, while the existence of at least one solution is proved using Schauder's fixed point theorem. Further, the controllability results are established by converting the controllability problem into a fixed point problem of an operator equation in some suitable function space. The obtained results are true for continuous-time domain, discrete-time domain, as well as any combination of these two, and generalize the existing ones.
APPLIED MATHEMATICAL MODELLING
(2023)
Article
Computer Science, Artificial Intelligence
Dongyuan Lin, Xiaofeng Chen, Zhongshan Li, Bing Li, Xujun Yang
Summary: This article addresses the issue of Hyers-Ulam stability of quaternion-valued neural networks (QVNNs) with time-varying delays. The concept of Hyers-Ulam stability for QVNNs is proposed and a model is presented. Both delay-dependent and delay-independent stability criteria are obtained using the successive approximation method. The effectiveness of the derived results is verified through a simulation example.
IEEE TRANSACTIONS ON NEURAL NETWORKS AND LEARNING SYSTEMS
(2023)
Article
Chemistry, Physical
Xingfan Zhang, Lei Zhu, Qing Hou, Jingcheng Guan, You Lu, Thomas W. Keal, John Buckeridge, C. Richard A. Catlow, Alexey A. Sokol
Summary: In this paper, a new interatomic potential development scheme is proposed, which unifies the predictions of all relevant charged defects in CeO2 based on the Mott-Littleton approach and QM/MM electronic structure calculations. The accuracy of defect energetics at the pure MM level of theory reaches that of density functional theory (DFT) calculations, and a wide range of physical properties of CeO2 are accurately reproduced.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Kazuki Morita, Matthias J. Golomb, Miguel Rivera, Aron Walsh
Summary: Polarons are localized excess charge in materials, especially transition metal oxides, which are of fundamental interest for photochemical and electrochemical reactions. This study focuses on the model system rutile TiO2 and investigates the effect of impurity doping on polaron formation. Additionally, two metal-organic frameworks (MOFs), MIL-125 and ACM-1, are compared to TiO2, demonstrating the influence of ligands and connectivity on polaron mobility.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Kasper Tolborg, Aron Walsh
Summary: The researchers investigated the tetragonal-to-cubic phase transition of ZrO2 at high temperatures using anharmonic lattice dynamics and molecular dynamics simulations. They found that the stability of cubic zirconia cannot be solely explained by anharmonic stabilization, but may also involve spontaneous defect formation and entropic stabilization, which is responsible for its superionic conductivity at elevated temperatures.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Physics, Condensed Matter
Lara Kabalan, Igor Kowalec, Santiago Rigamonti, Maria Troppenz, Claudia Draxl, C. Richard A. Catlow, Andrew J. Logsdail
Summary: Computational simulation using multiscale modelling approaches is used to explore the phase stability and phase diagram of PdZn binary alloys. The results identify the stability ranges of different phases and provide a platform for future investigations of close-packed alloy systems.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Editorial Material
Multidisciplinary Sciences
C. Richard A. Catlow, Nora H. De Leeuw, Angelos Michaelides, Scott M. Woodley
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
(2023)
Article
Nanoscience & Nanotechnology
Roxy Lee, Raul Quesada-Cabrera, Joe Willis, Asif Iqbal, Ivan P. P. Parkin, David O. O. Scanlon, Robert G. G. Palgrave
Summary: This study presents a method for quantifying crystallographic phases on a surface by fitting experimental photoemission spectra with density functional theory (DFT) models. The method was applied to map the anatase to rutile ratio across the surface of mixed-phase TiO2 thin films, and the results were correlated with photocatalytic activity measurements. The study demonstrates the potential of this method for large-scale functional and surface composition mapping in heterogeneous systems, and the unique insights provided by DFT-simulated spectra on the electronic structure origins of complex valence band spectral features.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Physics, Applied
Joe Willis, Kieran B. Spooner, David O. Scanlon
Summary: The study discovers a new material, BaSnO3, which possesses both optical transparency and bipolar dopability, offering a potential solution for fabricating high-performance transparent p-n heterojunctions. However, the low energy oxygen vacancy hampers the achievement of metallic p-type conductivity.
APPLIED PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Gabriel Krenzer, Johan Klarbring, Kasper Tolborg, Hugo Rossignol, Andrew R. McCluskey, Benjamin J. Morgan, Aron Walsh
Summary: In this study, molecular dynamics simulations were used to investigate the type-II superionic phase transition in α-Li3N. The findings suggest that the superionic transition may be driven by a decrease in defect formation energetics rather than changes in Li transport mechanism. This insight may have implications for other type-II superionic materials.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Kanta Ogawa, Hajime Suzuki, Aron Walsh, Ryu Abe
Summary: Three novel bismuth-based layered oxyiodides with increased water oxidation activity under visible light were reported. The electronic structure of these compounds is controlled by the Bi-Bi interaction, resulting in enhanced photoabsorption and reduced band gap. This research not only provided new photocatalysts for water splitting, but also offered a pathway to control the optoelectronic properties of lone-pair semiconductors.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Joe Willis, Romain Claes, Qi Zhou, Matteo Giantomassi, Gian-Marco Rignanese, Geoffroy Hautier, David O. Scanlon
Summary: This study investigated the charge transport properties and defect chemistry of copper iodide (CuI) using various modeling techniques. It discussed the limitations to charge transport mechanisms at different carrier concentrations and their implications for future device performance. The research found that poor dielectric response led to extensive scattering from ionized impurities at high carrier concentrations, while phonon scattering dominated at lower concentrations.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Samia Al Sobhi, Ihfaf AlShibane, C. Richard A. Catlow, Angela Daisley, Justin S. J. Hargreaves, Andrew L. Hector, Michael D. Higham, Constantinos D. Zeinalipour-Yazdi
Summary: The effect of partial substitution of Mo with W in Co3Mo3N and Ni2Mo3N on ammonia synthesis activity and lattice nitrogen reactivity was investigated. It was found that the catalytic performance decreased with the introduction of tungsten. Furthermore, substitution with tungsten did not have a significant effect on lattice nitrogen reactivity, but resulted in a loss of lattice nitrogen in Co3Mo2.6W0.4N and Ni2Mo3N.
Article
Chemistry, Inorganic & Nuclear
P. A. Hyde, J. Cen, S. J. Cassidy, N. H. Rees, P. Holdship, R. I. Smith, B. Zhu, D. O. Scanlon, S. J. Clarke
Summary: A new reduced metallic phase, LiTa2NiSe5, has been synthesized from the layered ternary chalcogenide and excitonic insulator candidate Ta(2)NiSe(5) through lithium intercalation. The intercalation of lithium results in unit cell expansion and significant rearrangement of the Ta2NiSe5 layers, while also suppressing the monoclinic distortion observed in Ta2NiSe5. Li occupies a single trigonal prism site, and the net diamagnetism is reduced compared to Ta2NiSe5. This reduced phase exhibits enhanced temperature-independent Pauli paramagnetism due to the increased density of states at the Fermi level, consistent with the injection of electrons during intercalation and the formation of a metallic phase.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Shanti M. Liga, Sean R. Kavanagh, Aron Walsh, David O. Scanlon, Gerasimos Konstantatos
Summary: Lead toxicity and poor stability hinder the commercialization of metal-halide perovskite solar cells. This study explores the use of Ti(IV) and Sn(IV) as alternatives to replace Pb(II), with Ti(IV) perovskites being unstable in air and Sn(IV) perovskites showing good stability in ambient conditions. The research focuses on mixed titanium-tin bromide and iodide double perovskites, finding that these mixtures exhibit higher stability at high percentages of Sn, with bromide compositions demonstrating greater stability compared to iodides.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Multidisciplinary Sciences
Santhosh K. Matam, Ian P. Silverwood, Lotfi Boudjema, Alexander J. O'Malley, C. Richard A. Catlow
Summary: The diffusion dynamics of methanol in ZSM-5 pores are dependent on the Si/Al ratio and temperature. Methanol shows rotational diffusion at lower Si/Al ratios and translational diffusion at higher ratios. Quasi-elastic neutron scattering (QENS) experiments and molecular dynamics (MD) simulations provide complementary information about the dynamics of methanol in ZSM-5 pores.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
(2023)
Article
Materials Science, Multidisciplinary
Xinwei Wang, Sean R. Kavanagh, David O. Scanlon, Aron Walsh
Summary: The study reveals the phenomenon of negative-U behavior in Sb2Se3, where a defect traps a second charge carrier more strongly. Utilizing a global structure searching strategy, the researchers found large atomic reconfigurations that facilitate charge redistribution. Thermodynamic analysis shows a four-electron negative-U transition for both VSe and VSb, indicating that all intrinsic point defects in Sb2Se3 exhibit amphoteric behavior.
Article
Chemistry, Multidisciplinary
Alexander M. Prophet, Kritanjan Polley, Gary J. Van Berkel, David T. Limmer, Kevin R. Wilson
Summary: The oxidation kinetics of iodide by ozone at the air-water interface is studied in single microdroplets. Molecular simulations and kinetic modeling are used to understand the underlying multiphase mechanism.
Article
Chemistry, Multidisciplinary
Rong Zhang, Jiajing Lan, Fei Wang, Shumei Chen, Jian Zhang
Summary: By utilizing 1,1'-ferrocene dicarboxylic acid as a chelating and surface protection ligand, we have synthesized multi-nuclear indium oxide clusters with varying nuclear sizes, including heptanuclear and thirteen-nuclear clusters. These clusters possess labile coordination sites, allowing for structural modification and self-assembly, resulting in the formation of various cluster structures.
Article
Chemistry, Multidisciplinary
Hui Wang, Hui Liu, Mingsen Wang, Jiaheng Hou, Yongjun Li, Yuancheng Wang, Yingjie Zhao
Summary: Two supramolecular complexes were prepared using CBs and M1, and their single-crystal structures were analyzed by SCXRD. The unexpected 1:2 self-assembly structure between M1 and CB[8] was discovered for the first time. These complexes exhibit unique photophysical properties and provide valuable information about the structure and photophysical properties of supramolecular complexes.
Article
Chemistry, Multidisciplinary
Chang-Hee Lee, Sookil Park, Sanggil Kim, Ji Young Hyun, Hyun Soo Lee, Injae Shin
Summary: The epidermal growth factor receptor (EGFR) is a cell-surface glycoprotein involved in cell proliferation and tumor development. This study used a fluorescently labeled EGFR to investigate its time-dependent endocytosis in live cells and found that appended glycans affect EGFR internalization. Additionally, the study detected sialic acid residues attached to EGFR on the live cell surface using FRET-based imaging. This research provides valuable insights into the cellular functions of EGFR.
Article
Chemistry, Multidisciplinary
Subhankar Sahu, Lokesh Kumar, Sumita Das, Dipti Gupta, Ruchi Anand
Summary: This study proposes a strategy that combines organic electronics with biosensor scaffolds to create a compact device for monitoring environmental aromatic pollution. By coupling biosensing protein MopR with an organic electrochemical transistor (OECT), a sensor module capable of efficient detection of phenol was designed. Exclusive phenol detection with minimal loss of sensitivity could be achieved in complex pollutant mixtures and real environmental samples.
Review
Chemistry, Multidisciplinary
Changseok Lee, Hyung-Joon Kang, Sungwoo Hong
Summary: The formation of C-N bonds through hydroamination reactions catalyzed by nickel hydrides has been a topic of recent interest. This approach offers a way to efficiently transform a variety of alkene and alkyne substrates into compounds enriched with C-N bonds. The review provides a concise overview of the underlying reaction mechanisms and aims to stimulate further progress in NiH-catalytic techniques and catalyst design.
Article
Chemistry, Multidisciplinary
Yueci Wu, Lu-Lu Sun, Hai-Hao Han, Xiao-Peng He, Weiguo Cao, Tony D. James
Summary: Drug-induced liver injury (DILI) is a common cause of acute liver failure in the USA and Europe, but most cases can be recovered or prevented by discontinuing the offending drug. Recent research has found that peroxynitrite (ONOO-) can be used as a potential indicator for early diagnosis of DILI, and there is an urgent need to establish a method to detect and track peroxynitrite in DILI cases. In this study, a FRET-based nano fluorescent probe CD-N-I was developed, which showed high selectivity and sensitivity in detecting peroxynitrite. The probe successfully detected exogenous peroxynitrite in live cells and endogenous peroxynitrite in APAP-induced liver injury of HepG2 cells.
Article
Chemistry, Multidisciplinary
Dmitry L. Lipilin, Mikhail O. Zubkov, Mikhail D. Kosobokov, Alexander D. Dilman
Summary: This article describes a direct photocatalytic method for the thiolation of unprotected acids, which was previously challenging. By using a thionocarbonate reagent with an N-O bond, the efficient conversion of carboxylic acids to thiols is achieved.
Article
Chemistry, Multidisciplinary
Jason Malenfant, Lucille Kuster, Yohann Gagne, Kouassi Signo, Maxime Denis, Sylvain Canesi, Mathieu Frenette
Summary: Raman microscopy can reveal compound-specific vibrational fingerprints without sample preparation. The combination of efficient theoretical calculations and a user-friendly software can accurately predict peak positions and provide match scores to assist with structure determination.
Article
Chemistry, Multidisciplinary
Jayoh A. Hernandez, Paul S. Micus, Sean Alec Lois Sunga, Luca Mazzei, Stefano Ciurli, Gabriele Meloni
Summary: Essential trace metals play crucial roles in the survival and virulence of bacterial pathogens. Helicobacter pylori requires nickel for colonization and persistence in the stomach, and NixA is an essential nickel transporter in this process. This study characterizes the selectivity and electrogenic nature of NixA-mediated nickel transport.
Article
Chemistry, Multidisciplinary
Tarali Devi, Kuheli Dutta, Jennifer Deutscher, Stefan Mebs, Uwe Kuhlmann, Michael Haumann, Beatrice Cula, Holger Dau, Peter Hildebrandt, Kallol Ray
Summary: This study emphasizes the importance of subtle electronic changes and secondary interactions in the stability of biologically relevant metal-dioxygen intermediates. It also shows that the role of the chloride ligand in stabilizing the Fe-III-(OOBu)-Bu-t moiety can extend to other anions, including the thiolate ligand.
Article
Chemistry, Multidisciplinary
Jacqueline R. Santhouse, Jeremy M. G. Leung, Lillian T. Chong, W. Seth Horne
Summary: By studying the folding kinetics and mechanism of the BdpA sequence, researchers found that altering the backbone connectivity can affect protein folding. This suggests that protein mimetic chains have a significant degree of plasticity in transitioning between unfolded and folded states.
Article
Chemistry, Multidisciplinary
Divanshu Gupta, Ralf Einholz, Holger F. Bettinger
Summary: This study presents the first direct spectroscopic evidence of a cyclic seven-membered iminoborane. Compared to linear amino-iminoboranes, this cyclic iminoborane exhibits weakened bond strength and lower Lewis acidity value. The study suggests that the reduced ring strain of cyclic iminoborane prevents nitrogen fixation but allows facile (2 + 2) cycloaddition reaction with C2H4.
Article
Chemistry, Multidisciplinary
Renny Mathew, Aniruddha Mazumder, Praveen Kumar, Julie Matula, Sharmarke Mohamed, Petr Brazda, Mahesh Hariharan, Brijith Thomas
Summary: This study reveals the packing arrangement of partially disordered nitro-perylenediimide (NO2-PDI) using a synergistic approach that combines 3D ED, ssNMR, and DFT techniques. By overcoming these challenges, this methodology opens up new avenues for material characterization, driving exciting advancements in the field.