成果/Result
- A first-principles study of gas adsorption on monolayer AlN sheet被引量：41收藏
- 作者：Wang, Yusheng Song, Nahong Song, Xiaoyan Zhang, Tianjie Yang, Dapeng
- 机构：North China Univ Water Resources & Elect Power;Henan Univ Econ & Law;Zhengzhou Univ;Zhongyuan Univ Technol
- 来源：VACUUM 2018
- 关键词：Monolayer AlN CO2 capture Separation Gas sensor
- Elaborating the excited-state proton transfer behaviors for novel 3H-MC and P2H-CH被引量：32收藏
- 作者：Yang, Dapeng Zhao, Jinfeng Yang, Guang Song, Nahong Zheng, Rui
- 机构：North China Univ Water Resources & Elect Power;Chinese Acad Sci;Jiaozuo Univ;Henan Univ Econ & Law
- 来源：ORGANIC CHEMISTRY FRONTIERS 2017
- 关键词：Density functional theory - Ground state - Hydrogen bonds - Macromolecules - Molecular orbitals - Potential energy - Proton transfer
- A theoretical study about excited state behaviour for imide compound N-cyclohexyl-3-hydroxyphthalimide and 3,6-dihydroxy-N-cyclohexylphthalimide被引量：31收藏
- 作者：Yang, Dapeng Zhao, Jinfeng Yang, Guang Song, Nahong Zheng, Rui
- 机构：North China Univ Water Resources & Elect Power;Chinese Acad Sci;Jiaozuo Univ;Henan Univ Econ & Law
- 来源：JOURNAL OF MOLECULAR LIQUIDS 2017
- 关键词：Hydrogen bond Frontier molecular orbitals ESIPT Potential energy surface
- Electronic, magnetic properties of 4d series transition metal substituted black phosphorene: A first-principles study被引量：26收藏
- 作者：Wang, Yusheng Song, Nahong Dong, Na Zheng, Yafeng Yang, Xiaohui
- 机构：North China Univ Water Resources & Elect Power;Henan Univ Econ & Law;Zhengzhou Univ;Zhengzhou Univ;Zhongyuan Univ Technol
- 来源：APPLIED SURFACE SCIENCE 2019
- 关键词：Black phosphorene Diluted magnetic semiconductor Dop 4d transition metal
- First-principles study of hydrogen storage on Ti (Sc)-decorated boron-carbon-nitride sheet被引量：22收藏
- 作者：Song, Nahong Wang, Yusheng Sun, Qiang Jia, Yu
- 机构：Zhengzhou Univ;Henan Univ Econ & Law;N China Univ Water Resources & Elect Power
- 来源：APPLIED SURFACE SCIENCE 2012
- 关键词：Hydrogen storage Adsorption energy Nanostructure
- Density functional theory study of tunable electronic and magnetic properties of monolayer BeO with intrinsic vacancy and transition metal substitutional doping被引量：21收藏
- 作者：Song, Na Hong Wang, Yu Sheng Zhang, Li Ying Yang, Yu Ye Jia, Yu
- 机构：Zhengzhou Univ;Zhengzhou Univ;Henan Univ Econ & Law;North China Univ Water Resources & Elect Power
- 来源：JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 2018
- 关键词：Magnetic coupling Half-metal BeO Doping
- New template for Li and Ca decoration and hydrogen adsorption on graphene-like SiC: A first-principles study被引量：13收藏
- 作者：Song, Nahong Wang, Yusheng Zheng, Yafeng Zhang, Jing Xu, Bin
- 机构：Henan Univ Econ & Law;North China Univ Water Resources & Elect Power;Zhengzhou Univ;Zhengzhou Univ;Huazhong Univ Sci & Technol
- 来源：COMPUTATIONAL MATERIALS SCIENCE 2015
- 关键词：Hydrogen storage Decoration SiC sheet
- Tuning the electronic and magnetic properties of graphyne by hydrogenation被引量：13收藏
- 作者：Wang, Yusheng Song, Nahong Zhang, Tianjie Zheng, Yafeng Gao, Haiyan
- 机构：North China Univ Water Resources & Elect Power;Henan Univ Econ & Law;Zhengzhou Univ;Zhengzhou Univ;Zhongyuan Univ Technol
- 来源：APPLIED SURFACE SCIENCE 2018
- 关键词：Graphyne Magnetic moment Hydrogenation
- Manipulating electronic and magnetic properties of black phosphorene with 4d series transition metal adsorption被引量：12收藏
- 作者：Wang, Yusheng Song, Nahong Dong, Na Luo, Shijun Jia, Min
- 机构：North China Univ Water Resources & Elect Power;Henan Univ Econ & Law;Zhengzhou Univ;Zhengzhou Univ;Zhongyuan Univ Technol
- 来源：PHYSICS LETTERS A 2019
- 关键词：Black phosphorene Diluted magnetic semiconductor Transition metal Adsorption
- Solvent controlling excited state proton transfer reaction in quinoline/isoquinoline-pyrazole isomer QP-I: A theoretical study被引量：12收藏
- 作者：Yang, Dapeng Yang, Guang Zhao, Jinfeng Song, Nahong Zheng, Rui
- 机构：North China Univ Water Resources & Elect Power;Jiaozuo Univ;Chinese Acad Sci;Henan Univ Econ & Law
- 来源：JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 2018
- 关键词：excited state proton transfer frontier molecular orbitals intramolecular hydrogen bond potential energy curves
- Tailoring the electronic properties of graphyne/blue phosphorene heterostructure via external electric field and vertical strain被引量：10收藏
- 作者：Wang, Yusheng Song, Nahong Yang, Xiaohui Zhang, Jing Xu, Bin
- 机构：North China Univ Water Resources & Elect Power;Henan Univ Econ & Law;Zhengzhou Univ;Zhengzhou Univ;Zhongyuan Univ Technol
- 来源：CHEMICAL PHYSICS LETTERS 2019
- 关键词：Blue phosphorene Semiconductor Band alignment Heterostructure
- First-principles study on the vertical heterostructure of the BSe and AlN monolayers被引量：7收藏
- 作者：Song, Nahong Wang, Yusheng Yuan, Zeming Wang, Fei
- 机构：Henan Univ Econ & Law;North China Univ Water Resources & Elect Power;Zhengzhou Univ
- 来源：APPLIED SURFACE SCIENCE 2022
- 关键词：Heterostructure Stiffness Semiconductor Band alignment
- Intriguing electronic, optical and mechanical properties of the vertical and lateral heterostructures on the boron phosphide and GaN monolayers被引量：3收藏
- 作者：Wang, Yusheng Wu, Xiaowei Song, Nahong Yang, Xiaohui Zheng, Yafeng
- 机构：North China Univ Water Resources & Elect Power;Henan Coll Transportat;Henan Univ Econ & Law;Zhengzhou Univ
- 来源：JOURNAL OF MATERIALS SCIENCE 2021
- 关键词：Electric fields - Energy gap - Gallium nitride - Heterojunctions - Mechanical properties - Monolayers - Optical properties - Optoelectronic devices - Wide band gap semiconductors
- On two-dimensional metal borides (MBenes) as anode materials for metal-ion batteries: A first-principles study被引量：2收藏
- 作者：Wang, Yusheng Wang, Sen Song, Nahong Wu, Xiaowei Xu, Jing
- 机构：North China Univ Water Resources & Elect Power;Henan Univ Econ & Law;Zhengzhou Univ;Henan Transportat Vocat & Tech Coll
- 来源：COMPUTATIONAL MATERIALS SCIENCE 2024
- 关键词：Density functional theory (DFT) Metal Borides (MBenes) Metal-ion batteries Average open-circuit voltage
- Electronic and magnetic properties of a black phosphorene/Tl2S heterostructure with transition metal atom intercalation: A first-principles study被引量：0收藏
- 作者：Wang, Yusheng Song, Xiaoyan Song, Nahong Zhang, Tianjie Yang, Xiaohui
- 机构： College of Physics and Electronics; College of Computer and Information Engineering; International Joint Research Laboratory for Quantum Functional Materials of Henan; College of Science
- 来源：RSC Advances 2019
- 关键词：Magnetic properties - Magnetic semiconductors - Van der Waals forces - Ground state - Transition metals - Energy gap - Calculations - Density functional theory - Heterojunctions
- Sc-Decorated WS2 Nanoribbons as Hydrogen Storage Media被引量：0收藏
- 作者：Xu, Bin Wang, Yu-Sheng Song, Na-Hong Zhang, Jing Li, Meng
- 机构：North China Univ Water Resources & Elect Power;Henan Univ Econ & Law;Zhongyuan Univ Technol;Huazhong Univ Sci & Technol
- 来源：CHINESE PHYSICS LETTERS 2016
- 关键词：Density functional theory - Hydrogen storage - Monolayers - Nanoribbons - Tungsten compounds
- B24 cluster as promising material for lithium storage and hydrogen storage applications被引量：0收藏
- 作者：Song, Nahong Lv, Jian Wang, Yusheng
- 机构： College of Computer and Information Engineering; College of Mathematics and Information Science; Center of Clean Energy and Quantum Structures
- 来源：Computational Materials Science 2013
- 关键词：Hydrogen storage - Calculations - Lithium
- Doping of the Mn vacancy of Mn2B2 with a single different transition metal atom as the dual-function electrocatalyst被引量：0收藏
- 作者：Xu, Jing Wang, Yusheng Song, Nahong Luo, Shijun Xu, Bin
- 机构： College of Physics and Electronics; International Laboratory for Quantum Functional Materials of Henan; College of Computer and Information Engineering
- 来源：Physical Chemistry Chemical Physics 2022
- 关键词：Atoms - Calculations - Catalyst activity - Electrocatalysts - Electrolytic reduction - Fuel cells - Manganese - Manganese compounds - Ruthenium compounds - Structural design
- The hydrogen storage behavior of Li-decorated monolayer WS2: A first-principles study被引量：0收藏
- 作者：Song, Nahong Wang, Yusheng Ding, Songyang Yang, Yuye Zhang, Jing
- 机构： College of Computer and Information Engineering; College of Mathematics and Information Science; International Joint Research Laboratory for Quantum Functional Materials of Henan; Department of Physics
- 来源：Vacuum 2015
- 关键词：Atoms - Binding energy - Density functional theory - Molecules - Lithium - Monolayers - Tungsten compounds - Gas adsorption - Calculations
- Metallic VO2 monolayer as an anode material for Li, Na, K, Mg or Ca ion storage: A first-principle study被引量：0收藏
- 作者：Wang, Yusheng Song, Nahong Song, Xiaoyan Zhang, Tianjie Zhang, Qiaoli
- 机构： School of Mathematics and Statistics; College of Computer and Information Engineering; International Joint Research Laboratory for Quantum Functional Materials of Henan; College of Science
- 来源：RSC Advances 2018
- 关键词：Monolayers - Secondary batteries - Vanadium dioxide - Materials handling - Open circuit voltage - Potassium - Sodium - Lithium - Anodes - Magnesium - Calcium
- Prediction of a new 2D Janus monolayer MX2Si2Y2 (M = Mo, W and V; X/Y = N, P; X ≠ Y) from density functional theory被引量：0收藏
- 作者：Song, Nahong Wang, Yusheng Xu, Gang Pan, Jun Yuan, Zeming
- 机构： College of Computer and Information Engineering; College of Electronic Engineering; International Laboratory for Quantum Functional Materials of Henan
- 来源：Journal of Magnetism and Magnetic Materials 2024
- 关键词：Chromium compounds - Density functional theory - Ground state - Magnetic moments - Manganese compounds - Molybdenum compounds - Monolayers - Nitrogen compounds - Silicon - Silicon compounds - Stability criteria - Stiffness - Vibrations (mechanical)
- Metallic VS2 monolayer as an anchoring material for lithium-sulfur batteries被引量：0收藏
- 作者：Wang, Yusheng Ma, Zhuang Song, Nahong Zhang, Tianjie Zhang, Qiaoli
- 机构： School of Physics and Electronics; College of Computer and Information Engineering; International Joint Research Laboratory for Quantum Functional Materials of Henan
- 来源：Chemical Physics Letters 2020
- 关键词：Monolayers - Lithium compounds - Binary alloys - Charge transfer - Calculations - Lithium alloys - Van der Waals forces - Lithium batteries
