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科研机构
长春应用化学研究所 [21]
内容类型
期刊论文 [21]
发表日期
2015 [3]
2014 [2]
2013 [6]
2012 [2]
2011 [2]
2010 [5]
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专题:长春应用化学研究所
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The oxygen reduction reaction on Pt(111) and Pt(100) surfaces substituted by subsurface Cu: a theoretical perspective
期刊论文
journal of materials chemistry a, 2015, 卷号: 3, 期号: 21, 页码: 11444-11452
作者:
Li,Kai
;
Li,Yang
;
Wang,Ying
;
He,Feng
;
Jiao,Menggai
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2016/05/03
DENSITY-FUNCTIONAL THEORY
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
NITROGEN-DOPED GRAPHENE
ELECTROLYTE FUEL-CELL
AUGMENTED-WAVE METHOD
DEALLOYED PT-CU
CARBON-MONOXIDE
METAL-SURFACES
CO TOLERANCE
Deciphering a Nanocarbon-Based Artificial Peroxidase: Chemical Identification of the Catalytically Active and Substrate-Binding Sites on Graphene Quantum Dots
期刊论文
angewandte chemie-international edition, 2015, 卷号: 54, 期号: 24, 页码: 7176-7180
作者:
Sun,Hanjun
;
Zhao,Andong
;
Gao,Nan
;
Li,Kai
;
Ren,Jinsong
收藏
  |  
浏览/下载:31/0
  |  
提交时间:2016/04/29
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
HIGH-RESOLUTION XPS
WAVE BASIS-SET
NANOPARTICLES
NANOMATERIALS
ENZYMES
METALS
A density functional theory study on 3d metal/graphene for the removal of CO from H-2 feed gas in hydrogen fuel cells
期刊论文
rsc advances, 2015, 卷号: 5, 期号: 21, 页码: 16394-16399
作者:
Li,Kai
;
Li,Yang
;
Tang,Hao
;
Jiao,Menggai
;
Wang,Ying
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2016/05/20
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
RUTHENIUM AD-ATOMS
CARBON-MONOXIDE
ANODE CATALYSTS
DISSOCIATIVE CHEMISORPTION
PREFERENTIAL OXIDATION
METAL-SURFACES
PT-6 CLUSTER
Color-Tunable Luminescence of Y4Si2N2O7:Ce3+, Tb3+, Dy3+ Phosphors Prepared by the Soft-Chemical Ammonolysis Method
期刊论文
european journal of inorganic chemistry, 2014, 期号: 11, 页码: 1955-1964
Geng,Dongling
;
Li,Kai
;
Lian,Hongzhou
;
Shang,Mengmeng
;
Zhang,Yang
;
Wu,Zhijian
;
Lin,Jun
收藏
  |  
浏览/下载:37/0
  |  
提交时间:2015/10/21
LIGHT-EMITTING-DIODES
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
SOL-GEL PROCESS
WAVE BASIS-SET
WHITE-LIGHT
PHOTOLUMINESCENCE PROPERTIES
OPTICAL-PROPERTIES
CRYSTAL-STRUCTURE
CATHODOLUMINESCENT PROPERTIES
Insulator-half metal transition driven by hole doping: a density functional study of Sr-doped La2VMnO6
期刊论文
dalton transactions, 2014, 卷号: 43, 期号: 23, 页码: 8698-8702
Zu, Ningning
;
Wang, Jing
;
Wang, Ying
;
Wu, Zhijian
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2015/10/19
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
DOUBLE PEROVSKITES
BASIS-SET
MAGNETORESISTANCE
SEARCH
Ni6Cr5MoO18: A compensated half metal predicted from first-principles
期刊论文
journal of applied physics, 2013, 卷号: 113, 期号: 4, 页码: 文献号: 043718
Wang J
;
Zu NN
;
Solovyev IV
;
Wu ZJ
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2014/04/16
INITIO MOLECULAR-DYNAMICS
DENSITY-FUNCTIONAL THEORY
BOND-VALENCE PARAMETERS
AUGMENTED-WAVE METHOD
ANTIFERROMAGNETS
TRANSITION
SPIN
Pressure-Induced Half-Metallic Ferrimagnetism in La2VMnO6
期刊论文
journal of physical chemistry c, 2013, 卷号: 117, 期号: 14, 页码: 7231-7235
Zu NN
;
Wang J
;
Wu ZJ
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2014/04/16
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
BASIS-SET
ANTIFERROMAGNETS
SEARCH
CH4 dissociation on NiM(111) (M = Co, Rh, Ir) surface: A first-principles study
期刊论文
surface science, 2013, 卷号: 617, 页码: 149-155
Li K
;
Jiao MG
;
Wang Y
;
Wu ZJ
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2014/04/15
DENSITY-FUNCTIONAL THEORY
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
CARBON-DIOXIDE
BIMETALLIC CATALYSTS
METHANE DECOMPOSITION
METAL-SURFACES
NI-ALUMINA
BASIS-SET
Pressure induced semiconductor to half metal transition in Sr2NiReO6
期刊论文
journal of applied physics, 2013, 卷号: 114, 期号: 16, 页码: 文献号: 163705
Wang J
;
Sun XB
;
Zu NN
;
Wu ZJ
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2014/04/15
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
BASIS-SET
MAGNETORESISTANCE
A theoretical study of CH4 dissociation on NiPd(111) surface
期刊论文
surface science, 2013, 卷号: 612, 页码: 63-68
Li K
;
Zhou ZJ
;
Wang Y
;
Wu ZJ
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2014/04/15
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
PD-NI CATALYSTS
METHANE DECOMPOSITION
CARBON DEPOSITION
BIMETALLIC CATALYSTS
SYNTHESIS GAS
BASIS-SET
CO2
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