Article
Chemistry, Multidisciplinary
Xun Gong, Liang Shuai, Rachel L. Beingessner, Takeshi Yamazaki, Jianliang Shen, Matthias Kuehne, Kelvin Jones, Hicham Fenniri, Michael S. Strano
Summary: By utilizing supramolecular chemistry of rosette nanotubes, molecularly precise and continuous corona phases are created on single-walled carbon nanotubes. This opens up new possibilities for precision control of core-shell nanoparticle interfaces.
Article
Chemistry, Physical
David Loffreda, Dawn M. Foster, Richard E. Palmer, Nathalie Tarrat
Summary: Scanning transmission electron microscopy experiments confirm that the predominant ordered structure for Ag309 nanoclusters is face-centered cubic (FCC). Density functional theory calculations reveal the influence of defects and symmetry changes on stability, with FCC and decahedral symmetries being more favorable than icosahedral. The proposal of a surface atomic density descriptor provides a qualitative reproduction of surface energy data, indicating that nonsymmetric and defective structures may be preferred within a certain size range.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Construction & Building Technology
Yating Zhang, Xiangwei Sun
Summary: This study evaluates the enhancement of MWCNTs on internally cured concrete containing lightweight aggregate. The results show that adding MWCNTs can improve the mechanical performance of the concrete within a certain dosage range, and the internal curing of the lightweight aggregate has a synergistic effect with MWCNTs.
JOURNAL OF BUILDING ENGINEERING
(2022)
Article
Nanoscience & Nanotechnology
Mansoor H. Alshehri
Summary: This study models the interaction of dsDNA molecules inside different types of NTs, finding that the encapsulation behavior depends on the NT diameter. The results demonstrate that DNA can be encapsulated inside NTs for various biological and medical applications.
Article
Chemistry, Multidisciplinary
Yusuke Nakanishi, Shinpei Furusawa, Yuta Sato, Takumi Tanaka, Yohei Yomogida, Kazuhiro Yanagi, Wenjin Zhang, Hiroshi Nakajo, Soma Aoki, Toshiaki Kato, Kazu Suenaga, Yasumitsu Miyata
Summary: The structural diversity and chemical variations of single-walled transition metal dichalcogenide nanotubes templated by boron nitride nanotubes are reported. This template reaction provides a universal platform for studying the chirality-dependent properties of one-dimensional nanotubes with different electronic structures.
ADVANCED MATERIALS
(2023)
Article
Plant Sciences
Taras K. Antal, Alena A. Volgusheva, Galina P. Kukarskikh, Evgeniy P. Lukashev, Alexander A. Bulychev, Andrea Margonelli, Silvia Orlanducci, Gabriella Leo, Luciana Cerri, Esa Tyystjarvi, Maya D. Lambreva
Summary: Research has found that single-walled carbon nanotubes (SWCNTs) can protect algal photosynthesis against photoinhibition, and intentional selection of nanomaterial characteristics can overcome their inherent phytotoxicity.
PLANT PHYSIOLOGY AND BIOCHEMISTRY
(2022)
Article
Environmental Sciences
Jack R. Howarth, Alvin Orbaek White, Ali Hedayati, Yubiao Niu, Richard E. Palmer, Kam W. Tang
Summary: Raman spectroscopy is a promising non-destructive method for investigating the uptake and dynamic fate of carbon nanotubes and other contaminants in aquatic organisms.
Article
Chemistry, Multidisciplinary
Si Li, Fengrui Hu, Yanfeng Bi, Hongyu Yang, Bihu Lv, Chunfeng Zhang, Jiayu Zhang, Min Xiao, Xiaoyong Wang
Summary: In this study, the carrier transport behavior of solid films of giant CdSe/CdS NCs was investigated using transient absorption microscopy. It was found that at high pump fluences, the carrier transport distance could reach up to 2 μm within 30 ps after laser pulse excitation. These findings not only provide transport information in the regime of high laser pump fluences, but also shed light on the rational design of high-power light detecting schemes based on colloidal NCs.
Article
Chemistry, Physical
Ana Gabriela Carretas-Talamante, Jesus Benigno Zepeda-Lopez, Edilio Lazaro-Lazaro, Luis Fernando Elizondo-Aguilera, Magdaleno Medina-Noyola
Summary: The interplay between short-range attractions and long-range repulsions characterizes liquids with competing interactions, and these liquids exhibit a variety of equilibrium and non-equilibrium phases. The theoretical description of glassy or gel states in these systems must consider thermodynamic instabilities and the limited capability to describe non-equilibrium processes. This study applies the non-equilibrium self-consistent generalized Langevin equation theory to describe the dynamical arrest processes in SALR systems after being quenched into a state point in regions of thermodynamic instability. The results reveal an interplay between thermodynamic instabilities and kinetic arrest mechanisms that lead to the formation of unexpected glass and gel states.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Shankar S. Narwade, Shivsharan M. Mali, Bhaskar R. Sathe
Summary: This study presents a highly efficient and inexpensive metal-free electrocatalyst for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). The ethylene diamine decoration on multi-walled carbon nanotubes provides nitrogen-rich nanomaterials, offering a promising approach for replacing fossil fuels.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Physical
Alexis Front, Christine Mottet
Summary: Large-scale nanoalloys of Co-Pt ranging from 3 to 7 nm in size were modeled using realistic atomistic potentials and Monte Carlo simulations, showing a tendency to reproduce bulk-ordered phases and structures on the surfaces. Certain surface structures were found to be incompatible with the core structure, resulting in disorder underneath. Mixed compositions were predicted on some surfaces, indicating a frustration in chemical ordering in nanoalloys.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Multidisciplinary
Reza J. Kashtiban, Maria G. Burdanova, Andrij Vasylenko, Jamie Wynn, Paulo V. C. Medeiros, Quentin Ramasse, Andrew J. Morris, David Quigley, James Lloyd-Hughes, Jeremy Sloan
Summary: The formation of one-dimensional CsI chains and helical chains within carbon nanotubes of different diameters has been demonstrated, showing varying effects on the encapsulating tubes' structure and electronic properties. Analysis using density-functional theory and Bader analysis was conducted to understand the observed changes.
Article
Chemistry, Multidisciplinary
Sehyun Lee, Jae Young Jung, Injoon Jang, Daeil Choi, Myeong Jae Lee, Dong Wook Lee, Jue-Hyuk Jang, Jeong Hee Lee, Haneul Jin, Kyungmin Im, Eungjun Lee, Seung-hoon Kim, Nam Dong Kim, Soo-Hyoung Lee, Yun Sik Kang, Hee-Young Park, Dongwon Chun, Hyung Chul Ham, Kug-Seung Lee, Docheon Ahn, Pil Kim, Sung Jong Yoo
Summary: The Pd-Ni alloy nitride with a unique crystal structure exhibits promising catalytic activity for oxygen reduction reaction (ORR) and overcomes the stability issue of Pd under acidic conditions. The antiperovskite structure with the chemical formula (PdxNi1-x)NNi3 shows superior ORR activity and stability.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Bo Li, Shufeng Li, Kaiyuan Shi, Xin Zhang, Shenghui Yang, Deng Pan, Lei Liu, Yanli Nan, Xiang Zhu, Xiaolong Song, Lei Su, Guoqiang Yang
Summary: This study investigates the structural properties of SWNT bundles under different dynamic pressures, including phase transition, recovery dynamics, and energy dissipation mechanisms. The results show that the structural behaviors of SWNTs under dynamic pressure differ from those under static pressure, and they exhibit high structural stability.
Article
Materials Science, Multidisciplinary
Yaomin Li, Bin Zhang
Summary: The dynamic response behavior of SWCNT bundles, which can undergo various structural transitions under different pressures and shock velocities, is investigated using molecular dynamics simulations. The results show that the bundles undergo radial deformation, structural transformation, and liquefaction under different pressure and shock velocity conditions.
DIAMOND AND RELATED MATERIALS
(2023)
Article
Chemistry, Physical
Ilya Popov, Evgeny Plekhanov, Andrei Tchougreeff, Elena Besley
Summary: In this study, the EHCF method was generalized to periodic systems containing transition metal atoms with isolated d-shells. The effective resonance interactions between the d-shell and the band structure of the crystal were expressed in terms of Green's functions represented in the basis of local atomic orbitals. The method accurately reproduced the spin multiplicity and spatial symmetry of the ground state, in good agreement with experimentally observed d-d transitions in optical spectra.
Article
Materials Science, Multidisciplinary
Zhongbo Li, Harald Rose, Jacob Madsen, Johannes Biskupek, Toma Susi, Ute Kaiser
Summary: We present a novel method to improve the computational efficiency of (S)TEM image simulation by diagonalizing the mixed envelope function (MEF) using matrix diagonalization. By incorporating the aperture function, only a small number of eigenvectors are needed to approximate the original matrix with high accuracy, resulting in significant reduction in computation time.
MICROSCOPY AND MICROANALYSIS
(2023)
Article
Chemistry, Multidisciplinary
Yupeng Zhao, Dandan Gao, Si Liu, Johannes Biskupek, Ute Kaiser, Rongji Liu, Carsten Streb
Summary: Efficient and stable oxygen evolution reaction (OER) catalysts based on noble-metal-free materials are crucial for energy conversion and storage. This study demonstrated the conversion of polyoxometalate (POM)-doped ZIF-67 into a stable oxygen evolution electrocatalyst through chemical etching, cation exchange, and thermal annealing steps. Characterization techniques confirmed the synthesis of POM-doped ZIF-67 derived carbon-supported metal oxides, which exhibited structural and compositional advantages leading to low overpotential (306 mV at j=10 mA center dot cm(-2)) and long-term stability under harsh OER conditions (1.0 M aqueous KOH).
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Jack W. Jordan, Alexander Chernov, Graham A. Rance, E. Stephen Davies, Anabel E. Lanterna, Jesum Alves Fernandes, Alexander Gruneis, Quentin Ramasse, Graham N. Newton, Andrei N. Khlobystov
Summary: Boron nitride nanotubes (BNNTs) are highly effective nanocontainers for polyoxometalate (POM) molecules, with spontaneous encapsulation from aqueous solution and Lewis acid-base interactions likely driving the process. Extensive investigation of the guest-molecules revealed energy and electron transfer processes between BNNTs and POMs, leading to various phenomena such as quenching of BNNT photoluminescence, emergence of new photoluminescence emissions, photochromic response, and paramagnetic signals from guest-POMs. These findings provide a fresh perspective on nanoscale host-guest interactions and open pathways for harnessing the functional properties of hybrid systems.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Microscopy
Kayleigh L. Y. Fung, Benjamin L. Weare, Michael W. Fay, Stephen P. Argent, Andrei N. Khlobystov
Summary: The reactivity of a series of related molecules under the 80 keV electron beam was studied and correlated with their structures and chemical composition. The stability of the molecules was found to depend on their degree of hydrogenation or halogenation. Fully halogenated molecules were the most stable, while semi-halogenated molecules were the least stable due to the elimination of H-X and subsequent polymerization. The presence of water molecules in the crystal lattice significantly decreased the stability of the semi-fluorinated molecules.
Article
Chemistry, Multidisciplinary
Matthew D. Wadge, Matthew A. Bird, Andrzej Sankowski, Hannah Constantin, Michael W. Fay, Timothy P. Cooper, James N. O'Shea, Andrei N. Khlobystov, Darren A. Walsh, Lee R. Johnson, Reda M. Felfel, Ifty Ahmed, David M. Grant
Summary: This study investigates the chemical conversion and heat treatment of Ti6Al4V microspheres for their electrocatalytic properties. The wet-chemical conversion with sodium hydroxide and heat treatment at 450 degrees C are found to stabilize the surface of the microspheres and change the mechanism of the oxygen reduction reaction. The study explores a design strategy for new electrocatalyst materials by maintaining the microspherical nature of the material and tuning its surface.
ADVANCED MATERIALS INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
William J. Cull, Stephen T. Skowron, Ruth Hayter, Craig T. Stoppiello, Graham A. Rance, Johannes Biskupek, Zakhar R. Kudrynskyi, Zakhar D. Kovalyuk, Christopher S. Allen, Thomas J. A. Slater, Ute Kaiser, Amalia Patane, Andrei N. Khlobystov
Summary: In this study, single-layer, ultrathin, subnanometer-wide indium selenides (InxSey) were synthesized using templated growth inside single-walled carbon nanotubes (SWCNTs). The phase of the encapsulated material was identified through experimental analysis and simulations, and the identities of the encapsulated species were confirmed using various analytical techniques. These materials have the potential for applications in nanoelectronic components.
Article
Chemistry, Multidisciplinary
Jack W. Jordan, Beth Mortiboy, Andrei N. Khlobystov, Lee R. Johnson, Graham N. Newton, Darren A. Walsh
Summary: Understanding ion transport in solid materials is crucial for the design of electrochemical devices. This study focuses on investigating ion transport across atomically thin structures using a host-guest hybrid redox material based on polyoxometalates (POMs) encapsulated within single-walled carbon nanotubes (SWNTs). The nanotube sidewall acts as a barrier between the redox-active molecules and bulk electrolytes, allowing for the characterization of ion transport through electrochemical methods. The findings highlight the importance of the nature of the cation in the supporting electrolyte and the role of proton transport in the redox chemistry of nanoconfined redox materials.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Tyler James, Jonathan Bradford, James Kerfoot, Vladimir V. Korolkov, Manal Alkhamisi, Takashi Taniguchi, Kenji Watanabe, Anton S. Nizovtsev, Elisa Antolin, Elena Besley, Simon A. Svatek, Peter H. Beton
Summary: Monolayers of H2Pc are grown on hBN flakes and integrated into a van der Waals tunnel diode. Tunnel current generates photon emission close to the peaks observed in photoluminescence, and the electroluminescence suggests a multi-electron excitation pathway. The study provides insights into the excitation and relaxation of molecules in supramolecular monolayers and bulk crystals, as well as the role of energy level alignment in the emission process.
Article
Materials Science, Multidisciplinary
Jonathan Bradford, Tin S. Cheng, Tyler S. S. James, Andrei N. Khlobystov, Christopher J. Mellor, Kenji Watanabe, Takashi Taniguchi, Sergei Novikov, Peter H. Beton
Summary: The integration of graphene and hexagonal boron nitride (hBN) in lateral heterostructures allows for engineering the material properties through quantum confinement or introduction of novel electronic and magnetic states at the interface.In this study, graphene nanoribbons(GNRs) passivated by hBN were grown via high-temperature molecular beam epitaxy (HT-MBE) on pre-etched hBN trenches.High-resolution atomic force microscopy(AFM) showed that GNRs grew epitaxially and formed a network passivated by hBN.It was observed using conductive AFM that quasiparticle interference patterns caused by intervalley scattering at the graphene/hBN interface had implications for the potential transport characteristics of hBN passivated GNR devices.
Review
Chemistry, Multidisciplinary
Elena Besley
Summary: This review provides an overview of advanced theoretical and computational modeling tools for understanding the role of electrostatic interactions in driving the fragmentation and assembly of particles in electrolytes, gas phase, and on surfaces. The developed electrostatic approaches have been applied to various systems, including dusty plasma, electrospray ionization processes, and soft matter. Despite the long history of research in this field, there is still significant interest in accurate methods to deepen our understanding of electrostatic interactions.
ACCOUNTS OF CHEMICAL RESEARCH
(2023)
Article
Chemistry, Physical
Lukas Fridolin Pfeiffer, Yueliang Li, Manuel Mundszinger, Jonas Geisler, Claudia Pfeifer, Daria Mikhailova, Ahmad Omar, Volodymyr Baran, Johannes Biskupek, Ute Kaiser, Philipp Adelhelm, Margret Wohlfahrt-Mehrens, Stefano Passerini, Peter Axmann
Summary: In this study, the aging effects of sodium cathode materials for sodium-ion batteries (SIBs) were investigated. The study identified the causes of increased polarization and loss of active material, and provided insights for the development of future stable cathode materials for SIBs.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Ilya Popov, Dmitrii Raenko, Andrei Tchougreeff, Elena Besley
Summary: The electronic structure of metal-organic frameworks (MOFs) containing transition metal (TM) ions is a challenging computational problem due to the lack of a quantitative description for low-energy excitations in open d-shells. This study introduces an effective Hamiltonian of crystal field approach to study the d-d spectrum of these MOFs, and validates the computational predictions with experimental data.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Ilya Popov, Sadegh Ghaderzadeh, Emerson C. Kohlrausch, Luke T. Norman, Thomas J. A. Slater, Gazi N. Aliev, Hanan Alhabeadi, Andre Kaplan, Wolfgang Theis, Andrei N. Khlobystov, Jesum Alves Fernandes, Elena Besley
Summary: This work provides a comprehensive guidance on increasing the degree of atomization of metal catalysts by selecting appropriate experimental conditions and supports. It is based on a rigorous macro-kinetic theory that captures competing processes of nucleation and formation of single atoms stabilized by point defects. The effects of metal-support interactions and deposition parameters on the ratio of single atom to nanocluster, as well as the role of metal centers formed on point defects in nucleation kinetics, have been established, paving the way for guided synthesis of single atom catalysts. Experimental results on sputter deposition of Pt on exfoliated hexagonal boron nitride, imaged by aberration-corrected scanning transmission electron microscopy, support these predictions.