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浏览/检索结果: 共8条，第1-8条 帮助 限定条件 专题：北京大学    第一署名单位    第一作者单位    通讯作者单位     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择发表日期升序发表日期降序提交时间升序提交时间降序题名升序题名降序作者升序作者降序 A new metallic carbon allotrope with high stability and potential for lithium ion battery anode material 期刊论文 NANO ENERGY, 2017 Liu, Jie; Zhao, Tianshan; Zhang, Shunhong; Wang, Qian 收藏  |  浏览/下载：4/0  |  提交时间：2017/12/03 Metallic carbon  Global structure search  Structural stability  Li-ion battery  Anode material  ELECTRON LOCALIZATION  1ST PRINCIPLES  GRAPHENE  NANOTUBES  DIAMOND  CLASSIFICATION  DETONATION  PREDICTION  DIFFUSION  CRYSTAL   TiC2: a new two-dimensional sheet beyond MXenes 期刊论文 NANOSCALE, 2016 Zhao, Tianshan; Zhang, Shunhong; Guo, Yaguang; Wang, Qian 收藏  |  浏览/下载：2/0  |  提交时间：2017/12/03 TRANSITION-METAL CARBIDES  ELECTRONIC-PROPERTIES  TI8C12 METALLOCARBOHEDRYNES  BUILDING-BLOCKS  1ST PRINCIPLES  ION BATTERIES  AB-INITIO  CARBON  MONOLAYER  GRAPHENE   Theoretical studies of the work functions of Pd-based bimetallic surfaces 期刊论文 JOURNAL OF CHEMICAL PHYSICS, 2015 Ding, Zhao-Bin; Wu, Feng; Wang, Yue-Chao; Jiang, Hong 收藏  |  浏览/下载：7/0  |  提交时间：2017/12/03 CHEMICAL-PROPERTIES  PSEUDOMORPHIC OVERLAYERS  HYDROGEN EVOLUTION  OXYGEN REDUCTION  METAL SURFACES  1ST PRINCIPLES  CATALYSTS  CHEMISORPTION  AU  CU   Ab initio molecular dynamics with enhanced sampling for surface reaction kinetics at finite temperatures: CH2 reversible arrow CH + H on Ni(111) as a case study 期刊论文 JOURNAL OF CHEMICAL PHYSICS, 2015 Sun, Geng; Jiang, Hong 收藏  |  浏览/下载：8/0  |  提交时间：2017/12/03 DENSITY-FUNCTIONAL THEORY  FINDING SADDLE-POINTS  ADSORBED MOLECULES  1ST PRINCIPLES  FREE-ENERGIES  ADSORPTION  ENTROPIES  THERMODYNAMICS  APPROXIMATION  CHEMISTRY   Formation Mechanism of Metal-Molecule-Metal Junctions: Molecule-Assisted Migration on Metal Defects 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY C, 2015 Thompson, Damien; Liao, Jianhui; Nolan, Michael; Quinn, Aidan J.; Nijhuis, Christian A.; O' Nirmalraj, Peter N.; Schoenenberger, Christian; Calame, Michel; Dwyer, Colin 收藏  |  浏览/下载：2/0  |  提交时间：2017/12/03 SELF-ASSEMBLED MONOLAYERS  SCANNING-TUNNELING-MICROSCOPY  DENSITY-FUNCTIONAL THEORY  ENHANCED RAMAN-SCATTERING  GOLD NANOPARTICLES  AU(111) SURFACE  DYNAMICS SIMULATION  BOTTOM ELECTRODES  CHARGE-TRANSPORT  1ST PRINCIPLES   The Coupling of Strain and Lithium Diffusion: A Theoretical Model Based on First-Principles Calculations 期刊论文 JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2015 Hao, Feng; Fang, Daining; Chen, Xi 收藏  |  浏览/下载：4/0  |  提交时间：2017/12/03 ION BATTERIES  SILICON NANOWIRES  INDUCED STRESS  ELECTRODE STRUCTURES  1ST PRINCIPLES  LITHIATION  DEGRADATION  SIMULATION  EVOLUTION  FRACTURE   The effects of oxide supports on the low temperature hydrogenation activity of acetone over Pt/Ni bimetallic catalysts on SiO2, gamma-Al2O3 and TiO2 期刊论文 applied catalysis a general, 2011 Qi, Suitao; Cheney, Beth A.; Zheng, Renyang; Lonergan, William W.; Yu, Weiting; Chen, Jingguang G. 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/12 Support effect  Pt/Ni bimetallic catalysts  Hydrogenation  Acetone  EXAFS  DENSITY-FUNCTIONAL THEORY  HYDROTHERMAL STABILITY  SELECTIVE HYDROGENATION  1ST PRINCIPLES  SURFACES  CO  HYDROCARBONS  CYCLOHEXENE  CHEMICALS  IFEFFIT   Size effect of elastic and electromechanical properties of batio 3 films from first-principles method 会议论文 Hao, Feng; Hong, Jiawang; Fang, Daining 收藏  |  浏览/下载：3/0  |  提交时间：2017/12/03