Exploring the structural stability and electrochemical performance of B doped T-graphene nanotubes from first-principles calculations
文献情報
Ruyan Zhang, Yuhua Hou, Xialei Guo, Xinyu Li, Wei Li, Xiaoma Tao, Youlin Huang
The structural stability and electrochemical performance of intrinsic and B doped T-graphene nanotubes with different tube lengths are systematically studied by using first-principles calculations within the framework of density functional theory (DFT). The results show that with the increase of tube length, the adsorption energy of both intrinsic and B doped T-graphene nanotubes exhibits regular oscillations, and B doping is beneficial for elevating the adsorption ability of T-graphene nanotubes. The density of states show that intrinsic T-graphene nanotubes are zero band gap semiconductors, and the orbitals’ electronic states cross the Fermi level to form a p-type semiconductor, indicating that B doping greatly improves the conductivity of the system. The results of migration behavior demonstrate that B doping can effectively reduce the diffusion barrier of lithium ions on their surface, especially in B doped T-graphene nanotubes with a tube length of N = 1, resulting in more effective migration behavior and excellent rate performance. These findings provide a theoretical basis for the development and application of negative electrode materials for lithium-ion batteries.
関連文献
Dependence of cell adhesion on extracellular matrix materials formed on pore bridge boundaries by nanopore opening and closing geometry
DOI: 10.1039/C8AN00429C
Post hoc support vector machine learning for impedimetric biosensors based on weak protein–ligand interactions
Y. Rong, A. V. Padron, K. J. Hagerty, N. Nelson, N. O. Keyhani, J. Katz, C. Gomes, E. S. McLamore
DOI: 10.1039/C8AN00065D
A photoluminescence “switch-on” nanosensor composed of nitrogen and sulphur co-doped carbon dots and gold nanoparticles for discriminative detection of glutathione
Jizhou Li, Xinyue Rao, Feng Xiang, Jianjia Wei, Mengke Yuan, Zhongde Liu
DOI: 10.1039/C8AN00168E
Magnetic dispersive micro-solid phase extraction with the CuO/ZnO@Fe3O4-CNTs nanocomposite sorbent for the rapid pre-concentration of chlorogenic acid in the medical extract of plants, food, and water samples
Ebrahim Alipanahpour Dil, Arash Asfaram, Fardin Sadeghfar
DOI: 10.1039/C8AN02484G
Construction of an ultrasensitive electrochemiluminescent aptasensor for ractopamine detection
Huiwen Xiong, Jingwen Gao, Ying Wang, Ziyi Chen, Miao-Miao Chen, Xiuhua Zhang, Shengfu Wang
DOI: 10.1039/C9AN00183B
Self-assembled two-dimensional gold nanoparticle film for sensitive nontargeted analysis of food additives with surface-enhanced Raman spectroscopy
Yiping Wu, Wenfang Yu, Benhong Yang, Pan Li
DOI: 10.1039/C8AN00540K
Enhanced electrochemiluminescence of gold nanoclusters via silver doping and their application for ultrasensitive detection of dopamine
Yao Tang, Juntao Xu, Chengyi Xiong, Yan Xiao, Xiuhua Zhang, Shengfu Wang
DOI: 10.1039/C9AN00032A
A Cd-MOF as a fluorescent probe for highly selective, sensitive and stable detection of antibiotics in water
Pengcheng Xing, Di Wu, Jingshuai Chen, Jiming Song, Changjie Mao, Yuanhao Gao, Helin Niu
DOI: 10.1039/C8AN02442A
In vitro antibacterial activity of oxide and non-oxide bioceramics for arthroplastic devices: II. Fourier transform infrared spectroscopy
Nami Toyama, Satoshi Horiguchi, Ryan M. Bock, Bryan J. McEntire, Tetsuya Adachi, Wenliang Zhu, Osam Mazda
DOI: 10.1039/C8AN00234G
An improved scoring method for the identification of endogenous peptides based on the Mascot MS/MS ion search
Ying-Lan Chen, Wei-Hung Chang, Chi-Ying Lee, Yet-Ran Chen
DOI: 10.1039/C8AN02141D
こちらもおすすめ
2,3-スチオエポキシマドルを取り扱う際の実験室安全事項は何ですか?
取り扱いにはPPE(プロテクティブ・パーソナル・エイド)が必要で、防ぐ手袋と保護眼鏡を着用してください。ドラフトチャンバーの使用を推奨します。漏洩した場合は、適...
BOC-S-3-アミニ-4-(4-メチオキシベンチル)-ブタン酸の代替品はありますか?
この化合物の代替品としては、BOC保護基を有さないアミノ酸やその他の保護基化合物が考えられます。また、メチオキシ基を有しない他の芳香族アミノ酸も代替品として挙げ...
Methyl 2-(chloromethyl)-3-nitrobenzoate(1218910-61-2)の代替品はありますか?
Methyl 2-(chloromethyl)-3-nitrobenzoate(1218910-61-2)の代替品としては、化学組成を変えることで効果を達成する...
(2R)-2-アミノ-N-ベンジル-3-ヒドロキシプロパナミドを含む廃棄物はどのように処理すべきですか?
(2R)-2-アミノ-N-ベンジル-3-ヒドロキシプロパナミドを含む廃棄物は、適切な廃棄物管理ガイドラインに基づき処理する必要があります。まず、廃棄物を適切に収...
6,7-二氢-咪唑並[1,2-a]ピリドイン-8(5h)-酮はどのように合成されますか?
6,7-二氢-咪唑並[1,2-a]ピリドイン-8(5h)-酮は、2-ブロモフェニルアセトインとリン酸ハロゲン化物を反応させることで合成できます。この反応は高温で...
エチル(3R)-3-ピロリジニル酢酸水和塩とは何ですか?
エチル(3R)-3-ピロリジニル酢酸水和塩は、CAS番号1332459-32-1の化合物で、(R)-乙基2-(ピロリジン-3-基)酢酸塩水和塩と呼ばれます。この...
(2S)-{[(2-メチルエチルオキシ]カルボニル}アミノ)[2-(トリアフルオロメチルフェニル]エチカシック酸の物理化学的性質は何ですか?
(2S)-{[(2-メチルエチルオキシ]カルボニル}アミノ)[2-(トリアフルオロメチルフェニル]エチカシック酸のCAS番号は1203454-45-8です。この...
2-ブロモ-1-(2-メチル-2-プロパニル)-4-ニトロベンゼンはどのように保存すればよいですか?
2-ブロモ-1-(2-メチル-2-プロパニル)-4-ニトロベンゼンは、直射日光を避けて暗所で、室温(約15℃〜25℃)、乾燥した場所に保存する必要があります。ま...
1-[(4-硝基フェニル)スルホニル]-1H-1,2,4-三唑の市場動向や研究トレンドはどうですか?
市場動向としては、1-[(4-硝基フェニル)スルホニル]-1H-1,2,4-三唑は主に農業用除草剤や合成化学製品の原料として利用されています。研究トレンドとして...
掲載誌
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












![2-{3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl}[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one hydrochloride (1:1) structure 2-{3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl}[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one hydrochloride (1:1) structure](https://static.chemtradehub.com/structs/253/25332-39-2-496e.webp)

