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浏览/检索结果: 共9条，第1-9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：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 Enhanced CO2 electroreduction on armchair graphene nanoribbons edge-decorated with copper 期刊论文 纳米研究（英文版）, 2017 Guizhi Zhu; Yawei Li; Haibin Su; Siew Hwa Chan; Qiang Sun 收藏  |  浏览/下载：5/0  |  提交时间：2017/12/03 carbon dioxide  density functional calculations  edge effects  electrocatalysis  graphene nanoribbons  carbon dioxide  density functional calculations  edge effects  electrocatalysis  graphene nanoribbons  PLANAR TETRACOORDINATE CARBON  DENSITY-FUNCTIONAL THEORY  TOTAL-ENERGY CALCULATIONS  WAVE BASIS-SET  ELECTROCHEMICAL REDUCTION  HYDROGEN STORAGE  ELECTRODES  CU  NANOPARTICLES  ETHYLENE   Be12O12 Nano-cage as a Promising Catalyst for CO2 Hydrogenation 期刊论文 SCIENTIFIC REPORTS, 2017 Zhu, Haiyan; Li, Yawei; Zhu, Guizhi; Su, Haibin; Chan, Siew Hwa; Sun, Qiang 收藏  |  浏览/下载：4/0  |  提交时间：2017/12/03 FRUSTRATED LEWIS PAIRS  NONLINEAR-OPTICAL PROPERTIES  ALKALI-METALS LI  THEORETICAL ASSESSMENT  MG12O12 NANOCLUSTERS  BASIS-SETS  B12N12  ACTIVATION  FULLERENE  REDUCTION   Assembling a bi-coordinated Cr complex for ferromagnetic nanorings: insight from first-principles calculations 期刊论文 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016 Zhu, Guizhi; Liu, Junyi; Sun, Qiang; Jena, Puru 收藏  |  浏览/下载：5/0  |  提交时间：2017/12/03 SINGLE-MOLECULE MAGNETS  HETEROCYCLIC CARBENES  GROUND-STATES  SPINTRONICS  DENSITY  MODELS  GRIDS   Recent advances in computational studies of organometallic sheets: Magnetism, adsorption and catalysis 期刊论文 COMPUTATIONAL MATERIALS SCIENCE, 2016 Zhu, Guizhi; Sun, Qiang 收藏  |  浏览/下载：5/0  |  提交时间：2017/12/03 2D materials  Organometallic sheets  Computational studies  Review  METAL-ORGANIC FRAMEWORKS  ZEOLITIC IMIDAZOLATE FRAMEWORKS  CO OXIDATION  CARBON-DIOXIDE  HALF-METALLICITY  SINGLE-LAYER  HYDROGEN STORAGE  CHARGE-TRANSFER  POROUS SHEETS  GRAPHENE   Curvature-Dependent Selectivity of CO2 Electrocatalytic Reduction on Cobalt Porphyrin Nanotubes 期刊论文 ACS CATALYSIS, 2016 Zhu, Guizhi; Li, Yawei; Zhu, Haiyan; Su, Haibin; Chan, Siew Hwa; Sun, Qiang 收藏  |  浏览/下载：4/0  |  提交时间：2017/12/04 CO2 reduction  cobalt-porphyrin nanotubes  density functional theory  microkinetic modeling  electrocatalysis  CO2-TO-CO ELECTROCHEMICAL CONVERSION  CARBON-DIOXIDE REDUCTION  METAL PHTHALOCYANINE  ORGANIC FRAMEWORKS  OXYGEN REDUCTION  HYDROCARBONS  CATALYSTS  ELECTRODE  COPPER  WATER   Porphyrin-based porous sheet: Optoelectronic properties and hydrogen storage 期刊论文 国际氢能杂志, 2015 Zhu, Guizhi; Sun, Qiang; Kawazoe, Yoshiyuki; Jena, Puru 收藏  |  浏览/下载：5/0  |  提交时间：2015/11/11 Porphyrin  Hydrogen storage  DFT  Monte Carlo  EFFECTIVE CORE POTENTIALS  TOTAL-ENERGY CALCULATIONS  METAL-ORGANIC FRAMEWORKS  AUGMENTED-WAVE METHOD  MOLECULAR CALCULATIONS  AMBIENT-TEMPERATURE  BASIS-SET  CARBON  FUNCTIONALS  ATOMS   Phthalocyanine-Based Organometallic Nanocages: Properties and Gas Storage 期刊论文 chemphyschem, 2014 Zhu, Guizhi; Li, Yawei; Lu, Kun; Sun, Qiang 收藏  |  浏览/下载：1/0  |  提交时间：2015/11/13 density functional calculations  hydrogen storage  nanocages  nanostructures  phthalocyanines  DENSITY  TEMPERATURE  MOLECULES  EXCHANGE   Lithium-doped triazine-based graphitic C3N4 sheet for hydrogen storage at ambient temperature 期刊论文 computational materials science, 2014 Zhu, Guizhi; Lu, Kun; Sun, Qiang; Kawazoe, Yoshiyuki; Jena, Puru 收藏  |  浏览/下载：7/0  |  提交时间：2015/11/10 Hydrogen storage  Porous sheet  g-C3N4  Simulation  COVALENT ORGANIC FRAMEWORKS  AB-INITIO  CARBON NITRIDE  METAL ION  1ST-PRINCIPLES  ADSORPTION  MOLECULES  SOLIDS  ATOMS  STATE   Anisotropic Mo-2-Phthalocyanine Sheet: A New Member of the Organometallic Family 期刊论文 journal of physical chemistry a, 2014 Zhu, Guizhi; Kan, Min; Sun, Qiang; Jena, Puru 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/11 GRAPHENE  PHTHALOCYANINES  MOLECULES  CLUSTERS  MO-2