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材料的界面物理与化学
  • 项目名称：材料的界面物理与化学
  • 项目类别：优秀青年科学基金项目
  • 批准号：51222212
  • 申请代码：E020803
  • 项目来源：国家自然科学基金
  • 研究期限：2013-01-01-2015-12-31
  • 项目负责人：刘利民
  • 负责人职称：副教授
  • 依托单位：北京计算科学研究中心
  • 批准年度：2012
中文摘要：

围绕材料界面物理与化学相关科学问题，开展了系统的研究工作。气－固异质材料界面阐明了气体分子与TiO2表面的耦合作用，发现了调控染料分子在TiO2基体生长方法; 液-固材料异质界面发现了水在TiO2、盐等材料界面特性以及动力学演化机制，结束了理论界关于水在TiO2表面是否离解的争论; 固体－固体界面结构与调控建立了金属－氮（碳）化物陶瓷界面的匹配关系，发现了此类界面强度与表面能间的关联性，提出了一种控制界面结构和性能的方法。近年来在J. Amer. Chem. Soc.（3篇）,Phys. Rev. Lett.(1篇), ACS Nano(1篇)等SCI刊物上发表论文25篇，其中两篇被选为封面文章。在本领域国际著名刊物Prog. Surf. Sci.和J. Mater. Chem.应邀撰写综述两篇。文章总引用357次，其中他因317次，单篇他引94次。2012年入选中组部青年千人计划。

中文主题词： 材料界面；二氧化钛；水的影响；；
结论摘要：

英文主题词interface；TiO2；water effect；；

成果综合统计
成果类型
数量
  • 期刊论文
  • 会议论文
  • 专利
  • 获奖
  • 著作
  • 56
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期刊论文
The predominant role of Zn6Y9 cluster in the long period stacking order structures of Mg–Z
Ab initio molecular dynamics simulation on the formation process of He@C-60 synthesized by explosion
First-Principles Study of Lead Iodide Perovskite Tetragonal and Orthorhombic Phases for Photovoltaic
Phosphorene ribbons as anode materials with superhigh rate and large capacity for Li-ion batteries
Two-dimensional Ni(OH)(2)-XS2 (X = Mo and W) heterostructures
Structures, stabilities, and electronic properties of defects in monolayer black phosphorus
Theoretical Study on the Composition Location of the Best Glass Formers in Cu-Zr Amorphous Alloys
New manifold two-dimensional single-layer structures of zinc-blende compounds
First-Principles Study of Methanol Oxidation into Methyl Formate on Rutile TiO2(110)
Modulating the atomic and electronic structures through alloying and heterostructure of single-layer
Single-layer Group-IVB nitride halides as promising photocatalysts
The microstructure, stability, and elastic properties of 14H long-period stacking-ordered phase in M
Dimension-dependent phase transition and magnetic properties of VS2
beta-MnO2 as a cathode material for lithium ion batteries from first principles calculations
Enhanced Thermal Decomposition of Nitromethane on Functionalized Graphene Sheets: Ab Initio Molecula
Electric field and strain tunable electronic structures in monolayer Black Phosphorus
In-Situ High-Resolution Transmission Electron Microscopy Investigation of Overheating of Cu Nanopart
First-Principles Study of Phosphorene and Graphene Heterostructure as Anode Materials for Rechargeab
The role of the defect on the adsorption and dissociation of water on graphitic carbon nitride
Uncovering the Veil of the Degradation in Perovskite CH3NH3PbI3 upon Humidity Exposure: A First-Prin
Coverage Dependence of Methanol Dissociation on TiO2(110)
CO2 Capture and Conversion on Rutile TiO2(110) in the Water Environment: Insight by First-Principles
Electronic and magnetism properties of two-dimensional stacked nickel hydroxides and nitrides
Space-Confined Creation of Nanoframes In Situ on Reduced Graphene Oxide
Two-dimensional hexagonal V2O nanosheet and nanoribbons
A porous nitrogen and phosphorous dual doped graphene blocking layer for high performance Li-S batte
A novel three dimensional semimetallic MoS2
The effect of water on the structural, electronic and photocatalytic properties of graphitic carbon
Tunable electronic and magnetic properties of WS2 nanoribbons
Two dimensional Dirac carbon allotropes from graphene
Si doping at GaN inversion domain boundaries: an interfacial polar field for electron and hole separ
Electronic structures and optical properties of two-dimensional ScN and YN nanosheets
The intrinsic mechanism of methane oxidation under explosion condition: A combined ReaxFF and DFT st
Oxygen-doped boron nitride nanosheets with excellent performance in hydrogen storage
Tuning the electronic properties of half- and full-hydrogenated germanene by chlorination and hydrox
The stability and electronic properties of novel three-dimensional graphene-MoS2 hybrid structure
Novel heterostructures by stacking layered molybdenum disulfides and nitrides for solar energy conve
Band gap engineering of FeS2 under biaxial strain: a first principles study
A first-principles study of lithium-decorated hybrid boron nitride and graphene domains for hydrogen
From melamine-resorcinol-formaldehyde to nitrogen-doped carbon xerogels with micro- and meso-pores f
Doping high-surface-area mesoporous TiO2 microspheres with carbonate for visible light hydrogen prod
Increasing the band gap of FeS2 by alloying with Zn and applying biaxial strain: A first-principles
Tunable band gap and magnetism of the two-dimensional nickel hydroxide
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刘利民的项目
水溶液条件下光电催化材料理论设计及其性能优化
水与有缺陷二氧化钛表面相互作用的理论研究
期刊论文 4