成果/Result
- Self-Expanding Ion-Transport Channels on Anodes for Fast-Charging Lithium-Ion Batteries被引量：158收藏
- 作者：An, Juan Zhang, Hongyu Qi, Lu Li, Guoxing Li, Yuliang
- 机构：Shandong Univ;Chinese Acad Sci;East China Univ Sci & Technol;Univ Chinese Acad Sci
- 来源：ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 2022
- 关键词：electrochemistry fast charging graphdiyne ion-transport channels lithium-ion batteries
- Tunable Hydrogen Separation in sp-sp2 Hybridized Carbon Membranes: A First-Principles Prediction被引量：136收藏
- 作者：Zhang, Hongyu He, Xiujie Zhao, Mingwen Zhang, Meng Zhao, Lixia Feng, Xiaojuan Luo, Youhua
- 机构：Shandong Univ;Shandong Univ;E China Univ Sci & Technol
- 来源：JOURNAL OF PHYSICAL CHEMISTRY C 2012
- Graphdiyne: A promising anode material for lithium ion batteries with high capacity and rate capability被引量：133收藏
- 作者：Zhang, Hongyu Xia, Yueyuan Bu, Hongxia Wang, Xiaopeng Zhang, Meng Luo, Youhua Zhao, Mingwen
- 机构：E China Univ Sci & Technol;Shandong Univ;Shandong Univ
- 来源：JOURNAL OF APPLIED PHYSICS 2013
- 关键词：Porous materials - Anodes - Lithium-ion batteries - Storage (materials)
- Ultrahigh-Capacity Molecular Hydrogen Storage of a Lithium-Decorated Boron Monolayer被引量：57收藏
- 作者：Li, Jiling Zhang, Hongyu Yang, Guowei
- 机构：Sun Yat Sen Univ;E China Univ Sci & Technol
- 来源：JOURNAL OF PHYSICAL CHEMISTRY C 2015
- 关键词：Molecules - Charge transfer - Hydrogen storage - Boron - Electric fields - Lithium - Atoms - Binding energy
- Ultra-high hydrogen storage capacity of Li-decorated graphyne: A first-principles prediction被引量：46收藏
- 作者：Zhang, Hongyu Zhao, Mingwen Bu, Hongxia He, Xiujie Zhang, Meng Zhao, Lixia Luo, Youhua
- 机构：Shandong Univ;E China Univ Sci & Technol;Shandong Univ
- 来源：JOURNAL OF APPLIED PHYSICS 2012
- 关键词：Adsorption - Atoms - Calculations - Carbon - Charge transfer - Molecules
- Magnetic Superatoms in VLin (n=1-13) Clusters: A First-Principles Prediction被引量：43收藏
- 作者：Zhang, Meng Zhang, Jianfei Feng, Xiaojuan Zhang, Hongyu Zhao, Lixia Luo, Youhua Cao, Wei
- 机构：E China Univ Sci & Technol;Univ Oulu
- 来源：JOURNAL OF PHYSICAL CHEMISTRY A 2013
- 关键词：Magnetic moments - Doping (additives) - Binding energy - Molecular orbitals - Lithium - Chemical stability - Lithium alloys
- The role of sp2 and sp3 hybridized bonds on the structural, mechanical, and electronic properties in a hard BN framework被引量：29收藏
- 作者：Bu, Hongxia Zheng, Haibin Zhou, Hongcai Zhang, Hongyu Yang, Zaifa Liu, Zhie Wang, Hui Xu, Qi
- 机构：Qilu Normal Univ;Qingdao Agr Univ;East China Univ Sci & Technol
- 来源：RSC ADVANCES 2019
- 关键词：Energy gap - Calculations - Electronic structure - Structural properties - Electronic properties - Stability
- Interstitial boron doping effects on the electronic and magnetic properties of graphitic carbon nitride materials被引量：28收藏
- 作者：Pan, Hongzhe Zhang, Hongyu Liu, Hongmei Chen, Li
- 机构：Linyi Univ;E China Univ Sci & Technol
- 来源：SOLID STATE COMMUNICATIONS 2015
- 关键词：Graphitic carbon nitride materials Density functional theory Boron doping effects
- Three-dimensional diffusion of molecular hydrogen in graphdiyne: a first-principles study被引量：28收藏
- 作者：Zhang, Hongyu Zhao, Xiaoyang Zhang, Meng Luo, Youhua Li, Guihua Zhao, Mingwen
- 机构：E China Univ Sci & Technol;Shandong Univ;Shandong Univ
- 来源：JOURNAL OF PHYSICS D-APPLIED PHYSICS 2013
- 关键词：Hydrogen storage - Diffusion in solids - Diffusion barriers - Diffusion in liquids - Van der Waals forces - Unloading
- Low-Energy Isomer Identification, Structural Evolution, and Magnetic Properties in Manganese-Doped Gold Clusters MnAun (n=1-16)被引量：27收藏
- 作者：Zhang, Meng Zhang, Hongyu Zhao, Lina Li, Yan Luo, Youhua
- 机构：E China Normal Univ;Chinese Acad Sci;E China Univ Sci & Technol
- 来源：JOURNAL OF PHYSICAL CHEMISTRY A 2012
- Half-metallicity in a honeycomb-kagome-lattice Mg3C2 monolayer with carrier doping被引量：23收藏
- 作者：Pan, Hongzhe Han, Yin Li, Jianfu Zhang, Hongyu Du, Youwei Tang, Nujiang
- 机构：Nanjing Univ;Linyi Univ;East China Univ Sci & Technol
- 来源：PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2018
- C4N3H monolayer: A two-dimensional organic Dirac material with high Fermi velocity被引量：21收藏
- 作者：Pan, Hongzhe Zhang, Hongyu Sun, Yuanyuan Li, Jianfu Du, Youwei Tang, Nujiang
- 机构：Nanjing Univ;Nanjing Univ;Linyi Univ;East China Univ Sci & Technol
- 来源：PHYSICAL REVIEW B 2017
- Formation and annealing behaviors of qubit centers in 4H-SiC from first principles被引量：21收藏
- 作者：Wang, Xiaopeng Zhao, Mingwen Bu, Hongxia Zhang, Hongyu He, Xiujie Wang, Aizhu
- 机构：Shandong Univ;Shandong Univ;E China Univ Sci & Technol
- 来源：JOURNAL OF APPLIED PHYSICS 2013
- 关键词：Silicon carbide - Vacancies - Calculations - Annealing - Quantum computers
- Unusual mechanical and electronic behaviors of bulk layered hydrogen substituted graphdiyne under biaxial strain被引量：20收藏
- 作者：Pan, Hongzhe Zhang, Hongyu Wang, Haifeng Li, Jianfu Sun, Yuanyuan Lu, Weitao Wang, Xiaoli
- 机构：Linyi Univ;Nanjing Univ;East China Univ Sci & Technol;Shihezi Univ
- 来源：APPLIED SURFACE SCIENCE 2020
- 关键词：Hydrogen substituted graphdiyne Biaxial strain Mechanical properties Band gap First-principles calculations
- Magnetic MoS2 pizzas and sandwiches with Mnn (n=1-4) cluster toppings and fillings: A first-principles investigation被引量：20收藏
- 作者：Zhang, Meng Huang, Zhongjia Wang, Xiao Zhang, Hongyu Li, Taohai Wu, Zhaolong Luo, Youhua Cao, Wei
- 机构：E China Univ Sci & Technol;Anhui Polytech Univ;Xiangtan Univ;Univ Oulu
- 来源：SCIENTIFIC REPORTS 2016
- First-Principles Investigations of Chirality in Trimetallic Alloy Clusters: AlMnAun (n=1-7)被引量：18收藏
- 作者：Zhang, Meng Zhang, Jianfei Gu, Teng Zhang, Hongyu Luo, Youhua Cao, Wei
- 机构：E China Univ Sci & Technol;Fudan Univ;Fudan Univ;Univ Oulu
- 来源：JOURNAL OF PHYSICAL CHEMISTRY A 2015
- 关键词：Aluminum alloys - Binary alloys - Organic polymers - Circular dichroism spectroscopy - Biological materials - Chirality - Gold alloys - Self assembly - Iron alloys - Dichroism - Magnetic moments
- Structural stability and electronic properties of small gold clusters induced by 3p electron atoms被引量：11收藏
- 作者：Zhang, Meng Yang, Su-Bin Feng, Xiao-Juan Zhao, Li-Xia Zhang, Hong-Yu Luo, You-Hua
- 机构：E China Univ Sci & Technol
- 来源：EUROPEAN PHYSICAL JOURNAL D 2013
- 关键词：Density functional theory - Electrons - Ionization potential - Molecular dynamics - Electron affinity - Gold - Chemical bonds - Electronic structure - Isomers - Silicon compounds - Gold compounds - Molecular orbitals - Atoms - Binding energy - Charge transfer - Crystal atomic structure - Geometry
- First-principles prediction of a new planar hydrocarbon material: half-hydrogenated 14,14,14-graphyne被引量：10收藏
- 作者：Zhang, Hongyu Pan, Hongzhe Zhang, Meng Luo, Youhua
- 机构：East China Univ Sci & Technol;Nanjing Univ;Nanjing Univ
- 来源：PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2016
- Flexible band gap tuning of hexagonal boron nitride sheets interconnected by acetylenic bonds被引量：10收藏
- 作者：Zhang, Hongyu Luo, Youhua Feng, Xiaojuan Zhao, Lixia Zhang, Meng
- 机构：E China Univ Sci & Technol
- 来源：PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2015
- Tensile strain effects on C4N3H monolayer: Large Poisson's ratio and robust Dirac cone被引量：8收藏
- 作者：Pan, Hongzhe Zhang, Hongyu Li, Jianfu Li, Qingfang Sun, Yuanyuan Wei, Mingzhen Zhu, Hongyang Wang, Xiaoli
- 机构：Linyi Univ;East China Univ Sci & Technol;Nanjing Univ Informat Sci & Technol;Univ Tulsa
- 来源：APPLIED PHYSICS LETTERS 2019
- 关键词：Monolayers - Stiffness - Poisson ratio - Calculations - Electronic properties
- High stability of the goldalloy fullerenes: A density functional theory investigation of M12@Au20 (M = Na, Al, Ag, Sc, Y, La, Lu, and Au) clusters被引量：7收藏
- 作者：Zhang Meng Feng Xiao-Juan Zhao Li-Xia Zhang Hong-Yu Luo You-Hua
- 机构：E China Univ Sci & Technol
- 来源：CHINESE PHYSICS B 2012
- 关键词：nanostructures gold fullerenes density functional theory
- A theoretical study of structures and chemical bonding of mixed clusters X3Y3H6 (X = B, Al, Ga, In Y = N, P, As, Sb)被引量：7收藏
- 作者：Feng, Xiao-Juan Zhang, Meng Zhao, Li-Xia Zhang, Hong-Yu Luo, You-Hua
- 机构：E China Univ Sci & Technol
- 来源：COMPUTATIONAL AND THEORETICAL CHEMISTRY 2014
- 关键词：X3Y3H6 clusters structures stability chemical bonding
- Metal-free spin and spin-gapless semiconducting heterobilayers: monolayer boron carbonitrides on hexagonal boron nitride被引量：7收藏
- 作者：Pan, Hongzhe Zhang, Hongyu Sun, Yuanyuan Ding, Yingchun Chen, Jie Du, Youwei Tang, Nujiang
- 机构：Nanjing Univ;Nanjing Univ;Chengdu Univ Informat Technol;East China Univ Sci & Technol
- 来源：PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2017
- Opening Band Gap of Graphene by Chemical Doping: a First Principles Study被引量：6收藏
- 作者：Guang Xiao-Min Zhang Hong-Yu Zhang Meng Luo You-Hua
- 机构：E China Univ Sci & Technol
- 来源：CHINESE JOURNAL OF STRUCTURAL CHEMISTRY 2014
- 关键词：grapheme chemical doping DFT band gap
- Optical properties of a hexagonal C/BN framework with sp2 and sp3 hybridized bonds被引量：6收藏
- 作者：Bu, Hongxia Zheng, Haibin Zhang, Hongyu Yuan, Huimin Zhao, Jingfen
- 机构：Qilu Normal Univ;East China Univ Sci & Technol
- 来源：SCIENTIFIC REPORTS 2020
- The study of electronic and optical properties of ZnO/MoS2 and its vacancy heterostructures by first principles被引量：6收藏
- 作者：Wang, Xiao Zhang, Hongyu Yu, Wen
- 机构：East China Univ Sci & Technol;WenHua Coll;East China Univ Sci & Technol;Wenhua Coll
- 来源：INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 2024
- 关键词：absorption capability electronic structure first principles optical property vacancy engineering ZnO/MoS2 heterostructure
- First-Principles Investigation of Trimetallic Clusters: GaMnLi n (n=1-12)被引量：5收藏
- 作者：Zhang, Jianfei Zhao, Lixia Feng, Xiaojuan Zhang, Hongyu Zhang, Meng Luo, Youhua
- 机构：East China Univ Sci & Technol
- 来源：JOURNAL OF CLUSTER SCIENCE 2017
- 关键词：Density functional theory Trimetallic cluster Lithium clusters
- Unraveling Special Structures and Properties of Gold-Covered Gold-Core Cage on Au33-42 Nanoparticles被引量：5收藏
- 作者：Zhao, Li-Xia Zhang, Meng Zhang, Hong-Yu Feng, Xiao-Juan Luo, You-Hua
- 机构：E China Univ Sci & Technol
- 来源：JOURNAL OF PHYSICAL CHEMISTRY A 2015
- 关键词：Metal nanoparticles - Atoms - Electronic properties - Density functional theory - Fiber optic sensors
- Adsorption and diffusion of gold adatoms on boron nitride nanoribbons: A first-principles study被引量：4收藏
- 作者：Li, Guihua Liu, Xiangdong Zhang, Hongyu Wang, Xiaopeng Bu, Hongxia Chen, Ming Li, Feng Zhao, Mingwen
- 机构：Shandong Univ;Shandong Univ;E China Univ Sci & Technol;Taishan Univ
- 来源：JOURNAL OF APPLIED PHYSICS 2012
- 关键词：III-V semiconductors - Boron nitride - Calculations - Electronic structure - Nanoribbons - Energy gap - Diffusion - Gold compounds - Nitrides
- Structural, electronic, and magnetic properties in FeAlAun (n=1-6) clusters: A first-principles study被引量：3收藏
- 作者：Zhang Jian-Fei Zhang Meng Zhao Yan-Wei Zhang Hong-Yu Zhao Li-Na Luo You-Hua
- 机构：E China Univ Sci & Technol;Chinese Acad Sci
- 来源：CHINESE PHYSICS B 2015
- 关键词：density functional theory structural properties gold properties
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