Article
Nanoscience & Nanotechnology
T. D. Oke, S. I. V. Hontinfinde, M. Karimou, F. Zounmenou, F. Hontinfinde
Summary: The growth dynamics of chiral carbon nanotubes were studied using a kinetic 5-vertex model, revealing a proportional increase in growth rate with the chiral angle theta of the nanotube under suitable physical conditions up to a critical value.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2022)
Article
Chemistry, Physical
Xueting Zhang, Liu Qian, Xiaojing Yao, Lili Zhang, Qianru Wu, Dong Li, Chen Ma, Nan Zhao, Liantao Xin, Chang Liu, Xiuyun Zhang, Jin Zhang, Maoshuai He
Summary: The past two decades have seen significant progress in the catalytic synthesis of single-walled carbon nanotubes (SWNTs) using non-conventional nanoparticles. This study presents the use of a solid magnesia (MgO) supported ruthenium (Ru) catalyst for chemical vapor deposition (CVD) growth of SWNTs. The results show successful synthesis of enriched (6, 5) SWNTs at high temperatures, partially attributed to the high activity of Ru clusters. The study also reveals the mechanism behind the activation of Ru clusters through charge transfer from the MgO support.
Article
Chemistry, Multidisciplinary
Dayan Liu, Kai Xiang, Shuchen Zhang, Ying Wang, Hongjie Zhang, Taibin Wang, Feng Yang, Ran Du, Jinjie Qian, Zhi Yang, Yue Hu, Shaoming Huang
Summary: This study reports the co-realization of high density and chirality controlling of single-walled carbon nanotubes (SWNTs) in a low-temperature growth process using a developed solid Trojan catalyst. The high temperature Trojan catalyst formation process provides sufficient catalyst number for high density. The liquid Trojan catalysts are cooled to solid state at a low growth temperature (540 degrees C), acting as a good template for chirality controlling of SWNTs with the six-fold symmetry face (111). A horizontal array of (9, 6) and (13, 1) SWNTs with a density of 4 tubes μm(-1) and approximately 90% purity is achieved. The comparison between the initial catalyst distribution and the density of as-grown tubes indicates no sacrificing of catalysts number to improve chirality selectivity. This work opens up new possibilities for catalyst design and chirality control in SWNTs growth.
Article
Materials Science, Multidisciplinary
Afshin Zamani Zakaria
Summary: In this research, multiscale modeling of wall separation for various double-walled carbon nanotube pairs has been conducted. The effects of end atom VDWs and overlapping region on the pullout force vary depending on the type of DWCNT pairs. Proper finite element coding is used to separate and analyze the effects of different segments during pullout process.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Thomas R. Durrant, Al-Moatasem El-Sayed, David Z. Gao, Thomas Rueckes, Gennadi Bersuker, Alexander L. Shluger
Summary: The increase in resistance at carbon nanotube junctions is the bottleneck for charge transport, and models can be used to predict the current transport characteristics of different carbon nanotube junctions.
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS
(2022)
Article
Materials Science, Multidisciplinary
S. V. Bulyarskiy, A. V. Lakalin, M. S. Molodenskii, A. A. Pavlov, R. M. Ryazanov
Summary: A physicomathematical model was constructed to study the growth of carbon nanotubes, with good agreement between calculation results and experimental data achieved through consideration of various processes involved in the growth mechanism.
INORGANIC MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Taishi Nishihara, Akira Takakura, Keisuke Matsui, Kenichiro Itami, Yuhei Miyauchi
Summary: Researchers have statistically verified the chirality distribution of 413 individual as-grown single-walled carbon nanotubes using broadband Rayleigh spectroscopy. The results show an increasing trend in chirality distribution with a distinct anomaly at approximately 20 degrees, which can be explained by the influence of armchair-shaped site configurations at the catalyst-nanotube interface growth rate.
Article
Multidisciplinary Sciences
Aravind Vadakkayil, Caleb Clever, Karli N. Kunzler, Susheng Tan, Brian P. Bloom, David H. Waldeck
Summary: The authors demonstrate that imprinting chirality onto oxygen evolution reaction catalysts improves their performance beyond thermodynamic considerations. This is achieved by controlling the spin alignment of reaction intermediates during electrolysis, resulting in increased Faradaic efficiency, decreased reaction overpotential, and a change in the rate determining step. These findings suggest that chirality can be utilized in other reaction pathways and processes.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Xue Liu, Haicong Ji, Hui Fan, Ziqi Tan, Qiongzhen Liu, Yuedan Wang, Liyan Yang, Mufang Li, Yuanli Chen, Dong Wang
Summary: Constructing carbon-based metal sulfides hybrids is an efficient strategy for improving sodium storage performance. Chiral amphiphiles are utilized to design MoS2/C-CNTs and MoS2/S-CNTs composites, with MoS2/C-CNTs electrodes outperforming MoS2/S-CNTs in terms of cycle stability and rate performances, delivering a capacity of 368.8 mA h g(-1) after 300 cycles at a high current density of 2 A g(-1).
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Fangqian Han, Liu Qian, Qianru Wu, Dong Li, Shulan Hao, Lihu Feng, Liantao Xin, Tao Yang, Jin Zhang, Maoshuai He
Summary: A SiC supported iron (Fe-SiC) catalyst was developed for efficient growth of carbon nanotubes. The reducibility of the catalyst was enhanced by physical contact with oxide support, promoting the formation of active Fe nanoparticles for subsequent carbon nanotube synthesis.
Article
Materials Science, Ceramics
Eriko Maeda, Rebecca S. Welch, Collin J. Wilkinson, John C. Mauro
Summary: The surface nucleation rates of glasses in the anorthite compositional family were predicted using molecular dynamics and the Toy Landscape Model. The addition of sodium to the base composition was tested for more complex compositions. The results were validated experimentally and computationally. This approach can guide commercial glass development more efficiently.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2023)
Article
Chemistry, Physical
Haiqi Gao, Jing Wang, Yuzhen Liu, Yannan Xie, Petr Kral, Ruifeng Lu
Summary: Molecular dynamics simulations have shown the significant influence of hydration shells on ions passing through ultrathin carbon nanotubes. Electrically-driven ions tend to drag their hydration shells, while pressure-driven ions can be actively driven by their hydration shells. The different binding strengths of hydration shells to ions of various sizes affect the entry rates and driving speeds of ions in CNTs.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Nicholas J. Williams, Edouard Querel, Ieuan D. Seymour, Stephen J. Skinner, Ainara Aguadero
Summary: Understanding and controlling the degradation at interfaces in batteries is crucial for improving their electrochemical performance and cycling life. This study focuses on the growth kinetics of the interphase formed between solid electrolytes and metallic negative electrodes in solid-state batteries. By adapting the theory of coupled ion-electron transfer, the rate of interphase formation and metal plating during charge can be accurately described. The model is validated using experimental data collected operando. This study highlights the valuable information that can be obtained from a single operando experiment and its relevance to other solid-state electrolyte systems.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Yuxi Fang, Xi Liu, Zhipan Liu, Lu Han, Jing Ai, Gui Zhao, Osamu Terasaki, Cunhao Cui, Jiuzhong Yang, Chengyuan Liu, Zhongyue Zhou, Liwei Chen, Shunai Che
Summary: In this study, C3+ amino acids with various functional groups were synthesized via electrocatalytic synthesis from CO2 and NH3, using chiral Cu films as electrodes. The formation of chiral kink sites on the electrodes was found to restrict the configuration changes of C3+ intermediates, leading to the formation of enantiomeric serine.
Article
Chemistry, Multidisciplinary
Xiaobo Chen, Jianyu Wang, Yaguang Zhu, Zhenhua Xie, Shuonan Ye, Kim Kisslinger, Sooyeon Hwang, Dmitri N. Zakharov, Guangwen Zhou
Summary: Noncatalytic gas-solid reactions are commonly assumed to be irreversible, but this study shows the existence of reverse elements in the Ni oxidation reaction, resulting in NiO reduction. The oxidation process involves preferential CO2 adsorption along step edges, while the reduction process involves preferential CO adsorption on step edges. Temperature and CO2 pressure effect maps are constructed to illustrate the dynamics of the competing NiO redox reactions. This study demonstrates the ability to manipulate gas-solid reactions by controlling the gas environment or atomic structure of the solid surface.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Jincheng Lei, Yu Xie, Alex Kutana, Ksenia Bets, Boris Yakobson
Summary: Recently, it has been found that halide salts can promote the chemical vapor deposition (CVD) growth of two-dimensional transition metal dichalcogenides (TMD). In this study, the molecular mechanisms during the salt-assisted CVD growth of MoS2 monolayers were investigated using first-principles calculations and ab initio molecular dynamics (AIMD) simulations. The sulfurization of molybdenum oxyhalides was explored and found to have much lower activation barriers than molybdenum oxide, which is present during conventional saltless growth. The rate-limiting barriers were found to depend linearly on the electronegativity of the halogen element, with oxyiodide having the lowest barrier. This study reveals the promoting mechanisms of halides and allows growth parameter optimization for faster growth of MoS2 monolayers in CVD synthesis.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Multidisciplinary Sciences
Sunny Gupta, Henry Yu, Boris Yakobson
Summary: The authors propose a method to achieve tunable bandwidth in one-dimensional flat bands by stamping or growing a two-dimensional monolayer on a non-Euclidean topography-patterned surface. It is found that bi-periodic sinusoidal deformation can generate unexpected spatial dependence of pseudo-electric and magnetic fields, leading to anisotropic confinement and one-dimensional flat bands.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Yuefei Huang, Tariq Altalhi, Boris I. Yakobson, Evgeni S. Penev
Summary: Carbon and hydrogen bonding are crucial for life and play an important role in graphene. Researchers have designed nucleobase-bonded graphene nanoribbons and discovered interesting conductance properties, with the guanine-cytosine junction showing superior performance. The findings offer guidance for experimental realization.
Article
Chemistry, Multidisciplinary
Kevin M. M. Wyss, John T. T. Li, Paul A. A. Advincula, Ksenia V. Bets, Weiyin Chen, Lucas Eddy, Karla J. J. Silva, Jacob L. L. Beckham, Jinhang Chen, Wei Meng, Bing Deng, Satish Nagarajaiah, Boris I. I. Yakobson, James M. M. Tour
Summary: A rapid and scalable method, using flash Joule heating (FJH), has been developed to produce graphitic 1D materials (F1DM) from polymers. By tuning the parameters, F1DM with controllable diameters and morphologies can be obtained, and hybrid materials with turbostratic graphene can also be synthesized. The F1DM outperform commercially available carbon nanotubes in nanocomposites. Compared to current synthetic strategies, FJH synthesis significantly reduces energy demand and global-warming potential, offering a cost-effective and sustainable route to convert waste plastic into valuable nanomaterials.
ADVANCED MATERIALS
(2023)
Article
Multidisciplinary Sciences
Boris I. Yakobson, Ksenia V. Bets
Summary: The study demonstrates how selective growth of desired chiral carbon nanotubes can be achieved by manipulating the movement of the reaction zone.
Article
Nanoscience & Nanotechnology
Christian Tantardini, Alexander G. Kvashnin, Maryam Azizi, Xavier Gonze, Carlo Gatti, Tariq Altalhi, Boris I. Yakobson
Summary: The electronic properties of fluorinated and hydrogenated ultrathin diamond films with different surface orientations and thicknesses were investigated using first-principles calculations and electron density analysis. It was found that fluorine induces an occupied surface electronic state, while hydrogen modifies the occupied bulk state and induces unoccupied surface states. Hydrogenated ((2) over bar 110) diamond films were shown to be the most suitable for field-emission displays, exhibiting rapid convergence of the work function with fewer layers compared to fluorinated counterparts. Additionally, a new quasi-quantitative descriptor for surface dipole moment based on the Tantardini-Oganov electronegativity scale was introduced.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Jun-Jie Zhang, Tariq Altalhi, Boris I. Yakobson
Summary: This paper investigates the effect of mechanical flexibility of two-dimensional materials on monolayer ferroelectrics. It reveals a coupling between ferroelectricity and bending of the layer, and shows the significant influence on the material's mechanics and ferroelectric properties through first-principles calculations and Monte Carlo simulations.
Article
Chemistry, Multidisciplinary
Zhili Hu, Minmin Xue, Zhuhua Zhang, Wanlin Guo, Boris I. Yakobson
Summary: Chemical growth of two-dimensional (2D) materials with controlled morphology on undulated substrates can lead to a variety of topological defects and grain boundaries. This study uses a Monte Carlo method to show that 2D materials grown on periodically undulated substrates follow three distinct growth modes: defect-free conformal, defect-free suspension, and defective conformal. The growth on non-Euclidean surfaces can cause stress accumulation and eventually result in the suspension of the materials, leading to the formation of grain boundaries.
Article
Chemistry, Physical
Sunny Gupta, Wenjing Wu, Shengxi Huang, Boris I. Yakobson
Summary: Single photons, known as flying qubits, have great potential for scalable quantum technologies. However, finding an ideal single-photon emitter (SPE) is a challenge. Recent research has shown that two-dimensional (2D) materials are promising hosts for bright SPEs operating at ambient conditions. This Perspective examines the metrics required for an SPE source and highlights the interesting physical effects exhibited by 2D materials, which make them excellent candidates. The performance of SPE candidates in hexagonal boron nitride and transition metal dichalcogenides will be assessed, along with the remaining challenges and strategies to overcome them.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Jincheng Lei, Ksenia V. Bets, Evgeni S. Penev, Boris I. Yakobson
Summary: Atomistic simulations demonstrate that hydrogen accelerates the decomposition of ferrocene and prevents catalyst encapsulation. The catalytic dehydrogenation of methane on liquid iron nanoparticles suggests that carbon dimers are the dominant on-surface species. These atomistic insights help us understand the catalyst formation and carbon nanotube nucleation in the early stages of the FCCVD growth process and optimize it for potential scale-up.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Multidisciplinary Sciences
Lu Qiu, Xiuyun Zhang, Xiao Kong, Izaac Mitchell, Tianying Yan, Sung Youb Kim, Boris I. Yakobson, Feng Ding
Summary: In chemistry, the theory of aromaticity or pi bond resonance is crucial for understanding the stability and properties of organic molecules. This study presents an analogue theory for sigma bond resonance in flat boron materials, allowing for the determination of two-center two-electron and three-center two-electron bond distributions without quantum calculations. Based on this theory, three rules are proposed for drawing Kekule-like bonding configurations and exploring properties of flat boron materials. Additionally, the theory is applied to explain the stability of neutral borophene with approximately 1/9 hole occupancy and the effect of charge doping on borophene's optimal hole concentration. This theory enhances our understanding of boron materials and facilitates the rational design of boron-based materials.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Ana-Maria Stratulat, Christian Tantardini, Maryam Azizi, Tariq Altalhi, Sergey V. Levchenko, Boris I. Yakobson
Summary: We propose the Zn2V(1-x)NbxN-3 alloy as a promising material for optoelectronic applications, specifically for light-emitting diodes (LEDs). Accurate electronic structure calculations using density-functional theory reveal a tunable band gap range suitable for developing bright LEDs as potential replacements for Ga(1-x)In(x)N systems. The effects of configurational disorder are considered, and the band gap's nonlinear behavior is evaluated for different concentration scenarios.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Sunny Gupta, Wenjing Wu, Shengxi Huang, Boris I. Yakobson
Summary: Single photons, known as flying qubits, have great potential for scalable quantum technologies. Finding an ideal single-photon emitter is a challenge, but recent studies have shown that 2D materials have the potential to host such emitters that are bright and functional under normal conditions. This Perspective discusses the necessary metrics for an emitter and highlights the interesting physical effects exhibited by 2D materials, making them excellent candidates. It also assesses the performance of SPE candidates discovered in hexagonal boron nitride and transition metal dichalcogenides, and proposes strategies to overcome the remaining challenges.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)