成果/Result
- Doped fullerene as a metal-free electrocatalyst for oxygen reduction reaction: A first-principles study被引量：62收藏
- 作者：Wang, Ying Jiao, Menggai Song, Wei Wu, Zhijian
- 机构：Chinese Acad Sci;Xinxiang Univ;Nankai Univ
- 来源：CARBON 2017
- 关键词：Catalyst activity - Defects - Doping (additives) - Electrocatalysts - Electrolytic reduction - Fuel cells - Fullerenes - Oxygen
- First-Principles Study on Nitrobenzene-Doped Graphene as a Metal Free Electrocatalyst for Oxygen Reduction Reaction被引量：37收藏
- 作者：Jiao, Menggai Song, Wei Li, Kai Wang, Ying Wu, Zhijian
- 机构：Chinese Acad Sci;Xinxiang Univ;Univ Chinese Acad Sci
- 来源：JOURNAL OF PHYSICAL CHEMISTRY C 2016
- 关键词：Calculations - Electrocatalysts - Electrolytic reduction - Graphene - Molecular oxygen - Nitrobenzene
- QM/MD studies on graphene growth from small islands on the Ni (111) surface被引量：17收藏
- 作者：Jiao, Menggai Song, Wei Qian, Hu-Jun Wang, Ying Wu, Zhijian Irle, Stephan Morokuma, Keiji
- 机构：Chinese Acad Sci;Xinxiang Univ;Univ Chinese Acad Sci;Jilin Univ;Nagoya Univ
- 来源：NANOSCALE 2016
- 关键词：Atoms - Chemical bonds - Coalescence - Crystallization - Diffusion barriers - Fruits - Graphene - Nickel - Nucleation - Precipitation (chemical) - Quantum chemistry
- Study of water adsorption on graphene edges被引量：10收藏
- 作者：Jiang, Lijuan Wang, Jinlong Liu, Peng Song, Wei He, Bingling
- 机构：Xinxiang Univ;Tsinghua Univ
- 来源：RSC ADVANCES 2018
- 关键词：Adsorption - Work function
- Importance of oxygen in single-walled carbon nanotube growth: Insights from QM/MD simulations被引量：9收藏
- 作者：Wang, Ying Song, Wei Jiao, Menggai Wu, Zhijian Irle, Stephan
- 机构：Chinese Acad Sci;Xinxiang Univ;Nankai Univ;Nagoya Univ;Nagoya Univ
- 来源：CARBON 2017
- 关键词：Atoms - Chemical bonds - Electronegativity - Iron - Molecular dynamics - Molecular oxygen - Nanocatalysts - Nanotubes - Quantum chemistry - Reduction - Synthesis (chemical)
- First-principles study on the structures and electronic properties of graphene-supported Ni-n (n=1-6) clusters被引量：6收藏
- 作者：Song, Wei Wang, Jin-long Wang, Bin Hu, Wei-ping Wang, Ying
- 机构：Xinxiang Univ;Henan Univ;Chinese Acad Sci
- 来源：MOLECULAR SIMULATION 2018
- 关键词：First-principle graphene magnetic properties charge transfer
- Structural, electronic and magnetic properties of NM-doped Ni clusters (NM=Cu, Ag, Au)被引量：4收藏
- 作者：Song, Wei Fu, Zhe Wang, Jin-long Zhang, Wei
- 机构：Henan Inst Technol;Xinxiang Univ;Jilin Univ
- 来源：JOURNAL OF MOLECULAR STRUCTURE 2019
- 关键词：First-principle Magnetic property Charge transfer Relative stability
- First-Principles Study of the Structures and Electronic Properties for NinGe (n=19-29) Clusters被引量：2收藏
- 作者：Song, Wei Fu, Zhe Liu, Tian-hui Wang, Jin-long Wang, Bin Zhang, Wei Yuan, Yuan
- 机构：Xinxiang Univ;Jilin Univ;Changchun Univ Technol;Elect Informat Prod Supervis Inspect Inst Jilin P
- 来源：JOURNAL OF CLUSTER SCIENCE 2019
- 关键词：First-principle Magnetic property Charge transfer Ionization potential Electron affinity
- Electronic and magnetic properties of NinAl (n=2-13) clusters被引量：1收藏
- 作者：Song, Wei Wang, Bin Guo, Kai He, Chaozheng
- 机构：Xinxiang Univ;Shale Oil Plant Fushun Min Grp Co Ltd;Nanyang Normal Univ
- 来源：ENERGY SCIENCE AND APPLIED TECHNOLOGY (ESAT 2016) 2016
- 关键词：first-principle magnetic properties ionization potentials electron affinities
- Structures and Electronic Properties of Ni-Al Alloy Clusters from First-Principles Calculations被引量：1收藏
- 作者：Song, Wei Wang, Bin Wang, Jin-long Fu, Ling Pu, Chun-ying Xu, Xiu-mei Zhu, Yong-sheng He, Chao-zheng Li, Gen-quan
- 机构：Xinxiang Univ;Nanyang Normal Univ;Nanyang Normal Univ
- 来源：JOURNAL OF CLUSTER SCIENCE 2017
- 关键词：Ni-Al alloy clusters First-principle Magnetic properties Charge transfer Density of states
- First-principles study of He trapping in eta-Fe2C被引量：1收藏
- 作者：He, Bing-Ling Wang, Jin-Long Tian, Zhi-Xue Jiang, Li-Juan Song, Wei Bin Wang
- 机构：Xinxiang Univ;Hebei Normal Univ
- 来源：CHINESE PHYSICS B 2016
- 关键词：He bubble eta-Fe2C ferritic steels first-principles
- Structures and electronic properties of germanium-doped Ni-n clusters, n=13-23被引量：0收藏
- 作者：Song, Wei Li, Hua-qiang He, Chao-zheng Zhang, Wei
- 机构：Xinxiang Univ;Xinxiang Univ;Nanyang Normal Univ;Jilin Univ;Jilin Univ
- 来源：RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A 2017
- 关键词：first-principle magnetic property charge transfer ionization potential electron affinity
- First-principles calculations of structural, electronic, magnetic and elastic properties of Mo2FeB2 under high pressure被引量：0收藏
- 作者：Wang, Bin Ma, Benyuan Song, Wei Fu, Zhe Lu, Zhansheng
- 机构：Xinxiang Univ;Nanyang Normal Univ;Henan Normal Univ
- 来源：ROYAL SOCIETY OPEN SCIENCE 2018
- 关键词：high pressure electronic properties magnetism elastic properties
- Electronic and elastic properties of TixZr1-xN被引量：0收藏
- 作者：Wang, Bin Wang, Zengbao Song, Wei
- 机构：Xinxiang Univ
- 来源：PROCEEDINGS OF THE 2016 6TH INTERNATIONAL CONFERENCE ON MACHINERY, MATERIALS, ENVIRONMENT, BIOTECHNOLOGY AND COMPUTER (MMEBC) 2016
- 关键词：TixZr1-N-x crystal lattice parameter elastic constants elastic modulus electronic structure
- TixZr1-xN的电子和弹性性质的第一性原理研究被引量：0收藏
- 作者：王斌 程素君 宋薇 徐彦 苗同军
- 机构：新乡学院物理与电子工程学院
- 来源：《中国物理学会2016年秋季会议》 2016
- 关键词：TixZr1-xN 弹性模量 电子态密度 结合能 布局数
- 摘要：采用第一性原理赝势平面波方法,研究了氮化锆钛TixZr1-xN(x=0,0.25,0.5,0.75,1)的结构、稳定性、弹性性质、电子结构和Mulliken布局数.计算所得的TiN和ZrN的晶格常数与其它实验和理论结果符...
- First-Principles Study of the Structures and Electronic Properties of Ni Aln-1 (n=2-20) Clusters被引量：0收藏
- 作者：Song, W. Wang, B. Li, H-Q. Wang, J-L. He, C-Z.
- 机构：Xinxiang Univ;Nanyang Normal Univ;Xinxiang Univ
- 来源：JOURNAL OF STRUCTURAL CHEMISTRY 2018
- 关键词：magnetic property charge transfer ionization potential electron affinity
- First-principles study of He trapping in η-Fe2C被引量：0收藏
- 作者：He, Bing-Ling Wang, Jin-Long Tian, Zhi-Xue Jiang, Li-Juan Song, Wei Wang, Bin
- 机构： College of Physics and Electronic Engineering; College of Physics and Information Engineering
- 来源：Chinese Physics B 2016
- 关键词：Binding energy - Diffusion barriers - Ferrite - Ferritic stainless steel
- 石墨烯缺陷愈合机理的理论研究被引量：0收藏
- 作者：宋薇
- 机构：新乡学院物理与电子工程学院
- 来源：《中国物理学会2016年秋季会议》 2016
- 关键词：石墨烯 紧束缚密度泛函理论 缺陷愈合
- 摘要：石墨烯具有完美的六边形网格结构，因为其有独特的电子，光学，热学及机械性质而得到了广泛的关注，并在各个领域有非常卓越的表现，例如材料领域，微电子领域等。然而现代工业生产中，想要制备出高质量的石墨烯仍然面临着巨大的挑战。由于...
- Structures and magnetic properties of Ni (n) (n=36-40) clusters from first-principles calculations被引量：0收藏
- 作者：Song, W. Wang, B. Guo, K. Zhang, W.
- 机构：Xinxiang Univ;Shale Oil Plant Fushun Min Grp Co Ltd;Jilin Univ;Jilin Univ
- 来源：JOURNAL OF STRUCTURAL CHEMISTRY 2016
- 关键词：nickel clusters first-principle magnetic properties
