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Oxidative dehydrogenation reaction of short alkanes on nanostructured carbon catalysts: a computational account 期刊论文
CHEMICAL COMMUNICATIONS, 2018, 卷号: 54, 期号: 8, 页码: 864-875
作者:  Sun, XY;  Han, P;  Li, B;  Mao, SJ;  Liu, TF;  Ali, S;  Lian, Z;  Su, DS;  Su, DS (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China.
收藏  |  浏览/下载：122/0  |  提交时间：2018/06/05
h Bond Activation  Initio Molecular-dynamics  Density-functional Theory  Vanadium-oxide Catalysts  Metal-free Catalysts  Nitric-acid  Mediated Catalysis  Oxygen-adsorption  Styrene Synthesis  1st Principles  
Affinity of the Interface between Hydroxyapatite (0001) and Titanium (0001) Surfaces: A First-Principles Investigation 期刊论文
Acs Applied Materials & Interfaces, 2014, 卷号: 6, 期号: 23, 页码: 20738-20751
作者:  J. P.;  Dai Sun, J. H.;  Song, Y.;  Wang, Y.;  Yang, R.
收藏  |  浏览/下载：162/0  |  提交时间：2015/05/08
Hydroxyapatite  Ha/ti Interface  Work Of Adhesion  First-principles  Density-functional Theory  Aligned Crystal Domains  Molecular-dynamics  Ab-initio  01(1)Over-bar0 Surfaces  Doped Hydroxyapatite  1st  Principles  Coatings  Energy  Adsorption  
First-principles determination of the structure, elastic constant, phase diagram and thermodynamics of NiTi alloy 期刊论文
Physica B-Condensed Matter, 2010, 卷号: 405, 期号: 17, 页码: 3665-3672
作者:  Z. Y. Zeng;  C. E. Hu;  L. C. Cai;  X. R. Chen;  F. Q. Jing
Adobe PDF(615Kb)  |  收藏  |  浏览/下载：98/0  |  提交时间：2012/04/13
Niti  Thermodynamics  Elastic Constant  Density Functional Theory  Shape-memory Alloys  Augmented-wave Method  Neutron-diffraction  Internal Frictions  Lattice Stability  1st Principles  Temperature  Pressure  Moduli  Transformation  
Effects of N adsorption on the structural and electronic properties of SrTiO(3)(001) surface 期刊论文
Applied Surface Science, 2010, 卷号: 256, 期号: 21, 页码: 6262-6268
作者:  K. L. Zhao;  D. Chen;  D. X. Li
Adobe PDF(875Kb)  |  收藏  |  浏览/下载：120/0  |  提交时间：2012/04/13
Density Functional Theory  Electronic Structure  Surface Structure  Thin-films  Srtio3(100) Surface  Optical-properties  1st Principles  Doped Srtio3  Ab-initio  Tio2  Adhesion  Systems  Energy  
Metals Supported Water Monomers: the Bonding Nature Revisited 期刊论文
Journal of Materials Science & Technology, 2010, 卷号: 26, 期号: 2, 页码: 97-105
作者:  J. B. Li;  S. L. Zhu;  F. H. Wang
Adobe PDF(1098Kb)  |  收藏  |  浏览/下载：138/0  |  提交时间：2012/04/13
Water Monomer  Adsorption  Surface Bonding  Transition Metals  Density-functional Theory  Scanning-tunneling-microscopy  Oxygen  Reduction  Electronic-structure  1st Principles  Slab Model  Adsorption  Surfaces  Molecules  H2o  
Mechanical properties of structural materials from first-principles 期刊论文
Current Opinion in Solid State & Materials Science, 2006, 卷号: 10, 期号: 1, 页码: 19-25
作者:  Q. M. Hu;  R. Yang
收藏  |  浏览/下载：92/0  |  提交时间：2012/04/13
First-principles Methods  Mechanical Properties  Ideal Strength  Elastic  Modulus  Lattice Defects  Density-functional-theory  Grain-boundary Cohesion  Ab-initio  Calculation  Intermetallic Compounds  Disordered Alloys  Ideal Strength  1st Principles  Segregation  Embrittlement  Iron