Article
Chemistry, Multidisciplinary
Alejandro Lopez-Moreno, Susana Ibanez, Sara Moreno-Da Silva, Luisa Ruiz-Gonzalez, Natalia Martin Sabanes, Eduardo Peris, Emilio M. Perez
Summary: Mechanically interlocked derivatives of carbon nanotubes (MINTs) are interesting and stable nanotube products. This study explores the encapsulation of single-walled carbon nanotubes within a palladium-based metallosquare, revealing the sensitivity of MINT formation to structural variations of the metallo-assemblies. The study also demonstrates the potential application expansion of MINTs through supramolecular coordination complexes.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Cordelia Zimmerer, Frank Simon, Sascha Putzke, Astrid Drechsler, Andreas Janke, Beate Krause
Summary: This study presents a bio-inspired, environmentally friendly technique for metallization of single-walled carbon nanotubes (SWCNTs) using polydopamine (PDA) as an adhesion promoter and electroless plating with nickel. The results showed that prior oxidation of SWCNTs significantly improved the distribution of PDA and nickel. The PDA layer acted as a p-dopant, increasing the Seebeck coefficient of SWCNTs. However, the subsequent metallization decreased the Seebeck coefficient, indicating a need for further optimization.
Article
Chemistry, Multidisciplinary
Po-Shen Lin, Jhih-Min Lin, Shih-Huang Tung, Tomoya Higashihara, Cheng-Liang Liu
Summary: This study focuses on the fabrication of nanocomposite thermoelectric devices by blending polymers with carbon nanotubes and doping them to alter their conductivity properties. Various analyses were performed to understand the effects of polymer-SWCNT interactions on the doping outcomes. The NDI-T1/SWCNT nanocomposite exhibited the best electrical performance, while an integral thermoelectric generator using different polymers achieved an output power of 27.2 nW.
Article
Chemistry, Multidisciplinary
Byungcheon Yoo, Ziwei Xu, Feng Ding
Summary: High-pressure carbon monoxide (HiPCO) synthesized single-walled carbon nanotubes (SWCNTs) were heat treated at high temperatures, resulting in an increase in diameter and the formation of double-, triple-, and multi-walled carbon nanotubes (MWCNTs). Most MWCNTs were found to have an odd number of walls, in accordance with the mechanism of SWCNT bundle coalescence.
Article
Chemistry, Multidisciplinary
Anna A. Vorfolomeeva, Svetlana G. Stolyarova, Igor P. Asanov, Elena V. Shlyakhova, Pavel E. Plyusnin, Evgeny A. Maksimovskiy, Evgeny Yu. Gerasimov, Andrey L. Chuvilin, Alexander V. Okotrub, Lyubov G. Bulusheva
Summary: This study compares the electrochemical performance of commercial single-walled carbon nanotubes (SWCNTs) with red phosphorus deposited on the outer surface and/or encapsulated in internal channels for lithium-ion batteries. Encapsulated phosphorus demonstrates higher reaction rates and slight loss of initial capacity compared to external phosphorus. The support of SWCNTs and tubular space contribute to the stable operation and formation of chain phosphorus structures.
Article
Chemistry, Multidisciplinary
Rong Zhang, Xiujun Wang, Zhen Zhang, Wendi Zhang, Junqi Lai, Siqi Zhu, Yunfei Li, Yong Zhang, Kecheng Cao, Song Qiu, Qi Chen, Lixing Kang, Qingwen Li
Summary: In this study, CuI@SWCNT networks were successfully prepared by filling CuI into SWCNTs. CuI@SWCNT networks exhibited good stability and significantly improved current carrying capacity and conductivity compared to SWCNTs. By regulating the Fermi level position of SWCNTs, CuI guest molecules increased carrier concentration, achieving high conductivity and high current carrying capacity. This study offers ideas and solutions for the regulation of high-performance carbon tube networks, which hold great promise for future applications in carbon-based electronic devices.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Nanoscience & Nanotechnology
Jueshuo Fan, Xiaodong Wang, Fusheng Liu, Zhijun Chen, Guangming Chen
Summary: The study prepared thermoelectric composites using a covalent-bond grafting method between tin selenide and single-walled carbon nanotubes, achieving an optimized power factor and assembling a flexible thermoelectric generator, opening a new avenue for the design of high-performance thermoelectric composites and flexible TEGs.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Materials Science, Ceramics
R. Fernandez-Loyola, M. Muthuvel, A. B. Hernandez-Maldonado, J. A. Menchaca-Rivera, J. F. Perez-Robles, O. Solorza-Feria, G. G. Botte
Summary: A new nanocomposite material involving multi-walled carbon nanotubes (MWCNTs) was synthesized using the traditional chemical vapor deposition (CVD) method. The morphological and structural characterization, as well as the electrochemical evaluation, indicate the potential application of these nanocomposites as efficient electrocatalysts.
CERAMICS INTERNATIONAL
(2021)
Article
Chemistry, Physical
Thiago A. Moura, Wellington Q. Neves, Rafael S. Alencar, Y. A. Kim, M. Endo, Thiago L. Vasconcelos, Deyse G. Costa, Graziani Candiotto, Rodrigo B. Capaz, Paulo T. Araujo, Antonio G. Souza Filho, Alexandre R. Paschoal
Summary: The unique electronic and vibrational properties of linear carbon chains (LCCs) have attracted attention recently. Raman spectroscopy has been widely used to identify LCC and study its properties. This study investigates the optical resonance window of LCCs encapsulated by multi-walled carbon nanotubes (MWCNTs) and a Raman signature assigned to the LCC's longitudinal acoustic phonon mode. First-principles calculations support the conclusions.
Article
Materials Science, Composites
Xiuxiu Nie, Xinxin Li, Yueting Huang, Jiatao Wu, Fan Yang, Fei Zhong, Hong Xin, Chunmei Gao, Lei Wang
Summary: The study demonstrated that the introduction of E7 eutectic nematic mixture can significantly improve the thermoelectric performance of SWCNT composite materials, including increasing the Seebeck coefficient and power factor. Furthermore, after doped with triethylamine, SWCNT/E7 composites can convert from p-type to n-type.
COMPOSITES COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Quan Sha, Dongwei Cao, Jiaxin Wang, Hanbin Hu, Jiaxin Li, Wei Chen, Lei He, Graham N. Newton, Yu-Fei Song
Summary: Host-guest interaction can alter the properties of composite materials. This study reveals the effect of the host on the electronic structure of guest molecules. Encapsulating polyoxometalates (POMs) in single-walled carbon nanotubes (SWNT) leads to structural changes and electron reconfiguration in POMs, which enhances charge density and accelerates electron and ion transport. This improves the electrochemical performance for sodium ion storage.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Nanoscience & Nanotechnology
Zhi-Xiang Xia, Gui-Sen Tian, Wan-Xin Xian-Yu, Xiao Huang, Ping Fu, Yun-Fei Zhang, Fei-Peng Du
Summary: In this study, the microstructure and thermoelectric properties of n-type SWCNT-based films were improved through the doping of TEG-C60 into PEI/SWCNT films. The TEG-C60/PEI/SWCNT films exhibited the best thermoelectric performance and good air stability. The flexible TE device assembled using the optimum hybrid film demonstrated a high output power.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Review
Energy & Fuels
Jin-Myung Choi, Jiye Han, Tushar Rane, Soyeon Kim, Ick Soo Kim, Il Jeon
Summary: This review discusses the fundamentals of utilizing SWCNTs in PSCs, including their characteristics as electron-transporting layer, hole-transporting layer, photoactive layer, and interfacial materials. It also presents strategies to improve PSCs performance through defect control and enhancement of electrical and morphological properties.
JOURNAL OF PHYSICS-ENERGY
(2022)
Article
Chemistry, Multidisciplinary
Min-Ken Li, Adnan Riaz, Martina Wederhake, Karin Fink, Avishek Saha, Simone Dehm, Xiaowei He, Friedrich Schoeppler, Manfred M. Kappes, Han Htoon, Valentin N. Popov, Stephen K. Doom, Tobias Hertel, Frank Hennrich, Ralph Krupke
Summary: This work demonstrates that electroluminescence excitation is selective towards neutral defect-state configurations with the lowest transition energy, which, combined with gate control, leads to high spectral purity.
Article
Materials Science, Multidisciplinary
Karolina Z. Milowska, Maciej Krzywiecki, Mike C. Payne, Dawid Janas
Summary: Carbon nanomaterials such as graphene and carbon nanotubes have attracted significant interest due to their extraordinary properties, with the potential to play a key role in future applications. The sensitivity of carbon nanostructures to chemical stimuli allows for enhanced charge propagation capabilities, as seen in the impact of bromine addition on the electrical and thermoelectric properties of single-walled carbon nanotube films. Experimental results show a two orders of magnitude enhancement in thermoelectric capabilities through sonication-assisted introduction of Br2 into the SWCNT network, with computational analyses revealing the dopant's influence on electronic and charge transport properties.
MATERIALS & DESIGN
(2022)
Article
Chemistry, Multidisciplinary
Luzhao Sun, Buhang Chen, Wendong Wang, Yanglizhi Li, Xiongzhi Zeng, Haiyang Liu, Yu Liang, Zhenyong Zhao, Ali Cai, Rui Zhang, Yeshu Zhu, Yuechen Wang, Yuqing Song, Qingjie Ding, Xuan Gao, Hailin Peng, Zhenyu Li, Li Lin, Zhongfan Liu
Summary: This study found that trace amounts of oxygen enhance the interaction between graphene and Cu(111) substrate, eliminating misoriented graphene domains. Through a modified anomalous grain growth method and a self-designed pilot-scale CVD system, high-quality single-crystal graphene films were produced on Cu(111) foils in batch production. The findings and strategies provided in this work could accelerate the mass production of high-quality misorientation-free graphene films.
Article
Chemistry, Medicinal
Yufeng Liu, Zhenyu Li
Summary: Ionization energy is an important property of molecules, and it can be efficiently predicted using machine learning models. This study compares the performance of different machine learning models in predicting ionization energy for molecules with distinct functional groups. Support vector regression is the best conventional model, while AttentiveFP performs even better in graph-based models. These results provide high-performance models for ionization energy prediction and valuable guidance in choosing reliable QSPR models.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Chemistry, Physical
Xinbo Ma, Wenjun Chu, Youxi Wang, Zhenyu Li, Jinlong Yang
Summary: Photocatalytic water splitting is a potential way to utilize solar energy. In this study, a new photocatalytic water splitting model based on intermediate bands (IBs) is proposed, which significantly increases the solar-to-hydrogen efficiency compared to conventional single-band gap systems. First-principles calculations reveal that N-doped TiO2, Bi-doped TiO2, and P-doped ZnO have suitable IBs, with corresponding STH efficiency limits of 10.0%, 12.0%, and 19.0% respectively. This study opens a new avenue for the design of photocatalytic water splitting systems.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Zhenjie Liu, Jiale Ma, Xiangjian Liu, Haiyang Wu, Dianlun Wu, Bin Chen, Peng Huang, Yang Huang, Lei Wang, Zhenyu Li, Shulei Chou
Summary: In this study, a dimethyl sulfoxide (DMSO)-H2O hybrid electrolyte containing polyacrylonitrile (PAN) additives (PAN-DMSO-H2O) was proposed to improve the electrical field and ion transport of the Zn anode, effectively inhibiting dendrite growth. PAN preferentially adsorbs on the Zn anode surface and provides abundant zincophilic sites, enabling a balanced electric field and lateral Zn plating. DMSO regulates the solvation structure of Zn2+ ions and enhances ion transport, leading to a dendrite-free Zn anode surface during plating/stripping. Zn-Zn symmetric and Zn-NaV3O8 center dot 1.5H(2)O full batteries with this PAN-DMSO-H2O electrolyte exhibit enhanced coulombic efficiency and cycling stability.
Article
Multidisciplinary Sciences
Zhenqi Gu, Jiale Ma, Feng Zhu, Ting Liu, Kai Wang, Ce-Wen Nan, Zhenyu Li, Cheng Ma
Summary: In this study, the role of space-charge layers in Li0.33La0.56TiO3, a solid electrolyte, was investigated through experimental and computational methods. Contrary to previous assumptions, it was found that the actual space-charge layers are Li-excess instead of Li-deficient. The efficient ion transport in these Li-excess layers excluded them as potential bottlenecks, identifying Li-depleted grain-boundary cores as the major cause of the large resistance.
NATURE COMMUNICATIONS
(2023)
Article
Quantum Science & Technology
Honghui Shang, Yi Fan, Li Shen, Chu Guo, Jie Liu, Xiaohui Duan, Fang Li, Zhenyu Li
Summary: Quantum computing is advancing towards commercial applications in chemical and biomedical sciences, but the lack of quantum resources in the current noisy intermediate-scale era hinders these explorations. Emulating quantum computing on classical computers is valuable for developing quantum algorithms and validating quantum hardware, yet existing simulators often face memory limitations, making large-scale quantum chemistry calculations challenging.
NPJ QUANTUM INFORMATION
(2023)
Article
Chemistry, Physical
Juntao Lai, Yi Fan, Qiang Fu, Zhenyu Li, Jinlong Yang
Summary: In this work, analytical calculations of atomic forces based on the Hellmann-Feynman theorem within the framework of the variational quantum eigensolver were achieved. The accuracy of the approach is demonstrated by comparing the calculated atomic forces with values obtained from full configuration interaction calculations. The results show that the analytical approach has a significant accuracy advantage and is feasible for practical quantum chemistry simulations.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Yi Fan, Jie Liu, Zhenyu Li, Jinlong Yang
Summary: As shown in the DMRG method, approximating many-body wave function of electrons using a matrix product state (MPS) is a promising approach for solving electronic structure problems. The expressibility of an MPS is determined by the bond dimension, which can be very large in quantum chemistry simulations. In this study, the ground state energies of molecular systems are calculated using a variational optimization of the quantum circuit MPS (QCMPS) method with a relatively small number of qubits. Results show that QCMPS can achieve similar accuracy as DMRG with a large bond dimension by carefully choosing circuit structure and orbital localization scheme. QCMPS simulation of a linear hydrogen molecular chain with 50 orbitals reaches chemical accuracy using only 6 qubits at a moderate circuit depth. These findings suggest that QCMPS is a promising wave function ansatz in the variational quantum eigensolver algorithm for molecular systems.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Shirui Weng, Wenjun Chu, Huaze Zhu, Junxiang Li, Ronglu Dong, Rui Niu, Jun Yang, Changjin Zhang, Zhenyu Li, Liangbao Yang
Summary: In this study, a new approach based on the coupling effect of neighboring electron orbitals is proposed to elucidate the electromagnetic field enhancement mechanism of single-atom-layer Au clusters embedded in 2H-TaS2 for SERS sensing. Experimental results confirmed the insertion of Au atoms into the 2H-TaS2 interlayer, leading to a 2 orders of magnitude enhancement in SERS signal compared to pure 2H-TaS2. XPS and micro-UV/vis-NIR spectra revealed the overlap and migration of outer electrons between neighboring Au and 2H-TaS2. First-principles calculations demonstrated strong electronic coupling between Au and 2H-TaS2. This study provides valuable insights into SERS enhancement in nonprecious metal compounds and offers guidance for the development of new SERS substrates.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Yi Fan, Changsu Cao, Xusheng Xu, Zhenyu Li, Dingshun Lv, Man-Hong Yung
Summary: This work proposes a strategy to reduce the circuit depth of quantum algorithms for large chemical systems by employing an energy-sorting strategy. By prescreening subsets of excitation operators based on their contribution to the total energy, the method effectively reduces the number of operators while maintaining the accuracy.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Multidisciplinary Sciences
Lv Hu, Jinzhu Wang, Kai Wang, Zhenqi Gu, Zhiwei Xi, Hui Li, Fang Chen, Youxi Wang, Zhenyu Li, Cheng Ma
Summary: To enable the development of all-solid-state batteries, an inorganic solid-state electrolyte with high ionic conductivity (>1 mS cm(-1) at 25℃), compressibility (>90% density under 250-350 MPa), and cost-effectiveness (<$50/kg) is required. Here, the authors report the development and preparation of Li1.75ZrCl4.75O0.5 oxychloride solid-state electrolyte that meets these requirements, with an ionic conductivity of 2.42 mS cm(-1) at 25℃, a compressibility enabling 94.2% density under 300 MPa, and an estimated raw material cost of $11.60/kg.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Huan Ma, Jie Liu, Honghui Shang, Yi Fan, Zhenyu Li, Jinlong Yang
Summary: Exploration of potential applications of quantum computers in material design and drug discovery has gained significant attention. However, the current resource requirements for quantum simulations in these areas exceed the capabilities of near-term quantum devices. This study proposes a multiscale quantum computing approach that integrates multiple computational methods at different resolution scales to simulate complex systems. By efficiently implementing most methods on classical computers and leaving critical computations to quantum computers, the simulation scale of quantum computing can be expanded. The proposed algorithm has demonstrated decent accuracy in simulating systems with hundreds of orbitals on classical simulators. This work should encourage further research on quantum computing for practical material and biochemistry problems.
Article
Chemistry, Physical
Wenjun Chu, Xinbo Ma, Zhenyu Li
Summary: In this study, the intrinsic defect properties of Cs2AgPdBr5 are investigated from first principles. It is found that Cs2AgPdBr5 has a small thermodynamic stable region, requiring careful control of growth conditions. P-type Cs2AgPdBr5 can be obtained under Ag-poor conditions, while Pd-i(2+) and Pd-Ag(1+) are the only two deep-level recombination centers.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Review
Chemistry, Multidisciplinary
Jie Liu, Yi Fan, Zhenyu Li, Jinlong Yang
Summary: The advantages of quantum computers are expected to revolutionize research in chemical and materials sciences, particularly in computational characterization and theoretical design. This article reviews recent progress in quantum electronic structure algorithms, with a focus on basis sets and boundary conditions.
CHEMICAL SOCIETY REVIEWS
(2022)
Article
Chemistry, Multidisciplinary
Pai Li, Xiongzhi Zeng, Zhenyu Li
Summary: Chemical reactions on metal surfaces play important roles in various processes. This study identifies several high-temperature effects on surface reactions through molecular dynamics simulations.
