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科研机构
金属研究所 [9]
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期刊论文 [9]
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2021 [1]
2020 [2]
2008 [1]
2003 [1]
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Stability and Catalytic Performance of Single-Atom Catalysts Supported on Doped and Defective Graphene for CO2 Hydrogenation to Formic Acid: A First-Principles Study
期刊论文
ACS APPLIED NANO MATERIALS, 2021, 卷号: 4, 期号: 7, 页码: 6893-6902
作者:
Ali, Sajjad
;
Iqbal, Rashid
;
Khan, Azim
;
Rehman, Shafiq Ur
;
Haneef, Muhammad
收藏
  |  
浏览/下载:60/0
  |  
提交时间:2021/10/15
single-atom catalysts
doped and defective carbon
CO2 hydrogenation
formic acid
density functional theory
First-principles study of hydrogen trapping behavior in face centered cubic metals (M=Ni, Cu and Al) with monovacancy
期刊论文
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2020, 卷号: 45, 期号: 46, 页码: 25555-25566
作者:
Xing, Weiwei
;
Chen, Xing-Qiu
;
Li, Xiaobing
;
Ma, Yingche
;
Chen, Bo
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  |  
浏览/下载:124/0
  |  
提交时间:2021/02/02
Hydrogen-vacancy interaction
fcc metals
Hydrogen clusters
Hydrogen molecule
Charge transfer
The catalytic performance of metal-free defected carbon catalyst towards acetylene hydrochlorination revealed from first-principles calculation
期刊论文
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2020, 页码: 8
作者:
Ali, Sajjad
;
Khan, Muhammad Baber Azam
;
Khan, Said Alam
;
Noora
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  |  
浏览/下载:22/0
  |  
提交时间:2021/02/02
acetylene hydrochlorination
defected carbon
density functional theory
metal-free catalyst
Ab initio modeling of the formation and migration of monovacancies in Ti2AlC
期刊论文
Scripta Materialia, 2008, 卷号: 59, 期号: 8, 页码: 854-857
T. Liao
;
J. Y. Wang
;
Y. C. Zhou
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  |  
浏览/下载:12/0
  |  
提交时间:2012/04/13
vacancy
first principles
diffusion
ceramic
chemical potential
microstructural characterization
defects
1st-principles
energetics
solids
gaas
Defects and electron densities in TiAl-based alloys containing Mn and Cu studied by positron annihilation
期刊论文
Journal of Materials Science & Technology, 2003, 卷号: 19, 期号: 2, 页码: 164-166
W. Deng
;
D. K. Xiong
;
J. Y. Wang
;
L. Y. Xiong
;
M. Z. Cao
;
C. W. Lung
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2012/04/14
TiAl
electron density
defect
intermetallic compound
Influence of chemical composition and alloying elements on microdefects and electron density in Ni-Al alloys
期刊论文
Transactions of Nonferrous Metals Society of China, 2002, 卷号: 12, 期号: 3, 页码: 370-374
W. Deng
;
Y. Y. Huang
;
D. H. Wu
;
L. Y. Xiong
;
S. H. Wang
;
J. T. Guo
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  |  
浏览/下载:17/0
  |  
提交时间:2012/04/14
Ni-Al alloy
chemical composition
alloying element
microdefect
electron density
positron-lifetime
ni3al
fracture
defects
boron
ductilization
ductility
Investigation of annealing behavior of nanocrystalline NiAl
期刊论文
Materials & Design, 1997, 卷号: 18, 期号: 4-6, 页码: 373-377
L. Z. Zhou
;
J. T. Guo
;
G. S. Li
;
L. Y. Xiong
;
S. H. Wang
;
C. G. Li
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  |  
浏览/下载:10/0
  |  
提交时间:2012/04/14
nanocrystalline NiAl
annealing behavior
thermal stability
temperature tensile ductility
grain-growth
mechanical-properties
intermetallic compounds
system
alloys
CALCULATIONS OF SELF-DIFFUSION ACTIVATION-ENERGIES FOR ALKALINE-METALS WITH EMBEDDED-ATOM METHOD
期刊论文
Science in China Series a-Mathematics Physics Astronomy & Technological Sciences, 1994, 卷号: 37, 期号: 10, 页码: 1232-1240
Y. F. Ouyang
;
B. W. Zhang
;
S. Z. Liao
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2012/04/14
alkaline metals
self-diffusion
activation energy
vacancy formation
energy
eam model
bcc metals
alloys
POSITRON-LIFETIME STUDY OF POLYCRYSTALLINE NI-P ALLOYS WITH ULTRAFINE GRAINS
期刊论文
Physical Review B, 1991, 卷号: 44, 期号: 12, 页码: 6466-6471
M. L. Sui
;
K. Lu
;
W. Deng
;
L. Y. Xiong
;
S. Patu
;
Y. Z. He
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2012/04/14
nanocrystalline materials
spectroscopy
iron
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