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期刊论文 [47]
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Revealing the role of tellurium in palladium-tellurium catalysts for the direct synthesis of hydrogen peroxide
期刊论文
JOURNAL OF CATALYSIS, 2020, 卷号: 385, 页码: 21-29
作者:
Tian, PF
;
Xuan, FZ
;
Ding, DD
;
Sun, Y
;
Xu, XY
收藏
  |  
浏览/下载:39/0
  |  
提交时间:2021/09/06
NEAR-ATMOSPHERIC PRESSURES
TOTAL-ENERGY CALCULATIONS
FINDING SADDLE-POINTS
DIRECT H2O2 SYNTHESIS
AT-PD SURFACES
ULTRAHIGH-VACUUM
ACTIVE-SITES
CO OXIDATION
H-2
O-2
On the abnormal fast diffusion of solute atoms in alpha-Ti: A first-principles investigation
期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2018, 卷号: 740, 页码: 156-166
作者:
Zhang, LJ
;
Chen, ZY
;
Hu, QM
;
Yang, R
;
Hu, QM (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China.
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  |  
浏览/下载:44/0
  |  
提交时间:2018/06/05
Grain-boundary Segregation
Austenitic Stainless-steel
Total-energy Calculations
Augmented-wave Method
Elastic Band Method
Alloying Elements
Self-diffusion
Impurity Diffusion
1st Principles
Saddle-points
EXISTENCE AND CONCENTRATION FOR KIRCHHOFF TYPE EQUATIONS AROUND TOPOLOGICALLY CRITICAL POINTS OF THE POTENTIAL
期刊论文
COMMUNICATIONS ON PURE AND APPLIED ANALYSIS, 2017, 卷号: 16, 期号: 5, 页码: 1641-1671
作者:
Chen, Yu
;
Ding, Yanheng
;
Li, Suhong
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2018/07/30
Kirchhoff type equations
topologically critical points
concentration
local maximum
saddle Point
Chemical Insights into the Design and Development of Face Centered Cubic Ruthenium Catalysts for Fischer Tropsch Synthesis
期刊论文
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2017
Li, Wei-Zhen
;
Liu, Jin-Xun
;
Gu, Jun
;
Zhou, Wu
;
Yao, Si-Yu
;
Si, Rui
;
Guo, Yu
;
Su, Hai-Yan
;
Yan, Chun-Hua
;
Li, Wei-Xue
;
Zhang, Ya-Wen
;
Ma, Ding
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2017/12/03
SHAPE-CONTROLLED SYNTHESIS
MINIMUM ENERGY PATHS
ELASTIC BAND METHOD
CO HYDROGENATION
SILVER NANOPARTICLES
NICKEL-CATALYSTS
SADDLE-POINTS
LOWER OLEFINS
COBALT
PHASE
All-carbon-based porous topological semimetal for Li-ion battery anode material
期刊论文
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2017
Liu, Junyi
;
Wang, Shuo
;
Sun, Qiang
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2017/12/03
carbon materials
topological semimetal
Li-ion battery
anode
MINIMUM ENERGY PATHS
ELASTIC BAND METHOD
HIGH-CAPACITY ANODE
AB-INITIO
BLACK PHOSPHORUS
LITHIUM STORAGE
SADDLE-POINTS
DIFFUSION
GRAPHENE
1ST-PRINCIPLES
psi-Graphene: A New Metallic Allotrope of Planar Carbon with Potential Applications as Anode Materials for Lithium-Ion Batteries
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2017
Li, Xiaoyin
;
Wang, Qian
;
Jena, Puru
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  |  
浏览/下载:2/0
  |  
提交时间:2017/12/03
MINIMUM ENERGY PATHS
ELASTIC BAND METHOD
SADDLE-POINTS
LI STORAGE
1ST-PRINCIPLES
NANOTUBES
NANORIBBONS
ADSORPTION
GROWTH
PREDICTION
First-principles investigation of the orientation influenced He dissolution and diffusion behaviors on W surfaces
期刊论文
RSC Advances, 2017, 卷号: Vol.7 No.41, 页码: 25789-25795
作者:
Zhang,C. G.
;
Zhang,Y. S.
;
Li,Y. G.
;
Pan,G. Y.
;
Zeng,Z.
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2019/04/22
HELIUM PLASMA IRRADIATION
MINIMUM ENERGY PATHS
ELASTIC BAND METHOD
TUNGSTEN SURFACES
MOLECULAR-DYNAMICS
SADDLE-POINTS
CLUSTERS
METALS
BCC
TEMPERATURE
Orientation-dependent behaviors of H dissolution and diffusion near W surfaces: A first-principles study
期刊论文
International Journal of Modern Physics C, 2017, 卷号: Vol.28 No.7, 页码: 1750090
作者:
Zhang,Chuanguo
;
Zhao,Zhe
;
Li,Yonggang
;
Zeng,Zhi
;
Zhang,Yongsheng
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2019/04/22
PLASMA-FACING MATERIALS
MINIMUM ENERGY PATHS
ELASTIC BAND METHOD
FLUX D PLASMA
DEUTERIUM RETENTION
LOW-TEMPERATURE
1ST PRINCIPLES
SADDLE-POINTS
HYDROGEN
ADSORPTION
Directional Growth of One-Dimensional CO2 Chains on ZnO(10(1)over-bar0)
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2016
Shi, Hong
;
Ruan, Shiqi
;
Liu, Huihui
;
Wang, Li
;
Wang, Wenyuan
;
Ren, Xinguo
;
Wang, Bing
;
Wu, Kai
;
Shao, Xiang
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2017/12/03
MINIMUM ENERGY PATHS
ELASTIC BAND METHOD
ELECTRONIC-STRUCTURE
CARBON-DIOXIDE
METHANOL SYNTHESIS
SADDLE-POINTS
ZNO SURFACES
ADSORPTION
SPECTROSCOPY
CATALYSTS
The acceleration of methanol synthesis and C2 oxygenates formation on copper grain boundary from syngas
期刊论文
APPLIED CATALYSIS A-GENERAL, 2016
Wang, Jingbo
;
Sun, Qiang
;
Chan, Siewhwa
;
Su, Haibin
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2017/12/03
Methanol
Fischer-Tropsch synthesis
Chain growth
Grain boundary
FISCHER-TROPSCH SYNTHESIS
DENSITY-FUNCTIONAL THEORY
SYNTHESIS GAS CONVERSION
HIGHER ALCOHOL SYNTHESIS
CHAIN GROWTH-MECHANISM
FINDING SADDLE-POINTS
COBALT CATALYSTS
MOLECULAR-DYNAMICS
ETHANOL FORMATION
CO HYDROGENATION
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