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科研机构
金属研究所 [112]
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期刊论文 [112]
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Cl-induced passivity breakdown in alpha-Fe2O3 (0001), alpha-Cr2O3 (0001), and their interface: A DFT study
期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2022, 卷号: 129, 页码: 70-78
作者:
Yin, Xiaoran
;
Wang, Haitao
;
Han, En-Hou
收藏
  |  
浏览/下载:89/0
  |  
提交时间:2022/07/14
Hematite
Chromia
DFT plus U
Interface
Cl-induced depassivation
Identify fine microstructure of multifarious iron oxides via O K-edge EELS spectra
期刊论文
CHINESE CHEMICAL LETTERS, 2022, 卷号: 33, 期号: 9, 页码: 4375-4379
作者:
Chen, Junnan
;
Li, Yujie
;
Lu, Ming
;
Niu, Yiming
;
Zhang, Bingsen
收藏
  |  
浏览/下载:25/0
  |  
提交时间:2022/09/16
EELS
ELNES
EXELFS
Transition metal oxides
DFT
Wavelet analyze
In situ neutron diffraction unravels deformation mechanisms of a strong and ductile FeCrNi medium entropy alloy
期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2022, 卷号: 116, 页码: 103-120
作者:
Tang, L.
;
Jiang, F. Q.
;
Wrobel, J. S.
;
Liu, B.
;
Kabra, S.
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  |  
浏览/下载:24/0
  |  
提交时间:2022/07/01
Medium entropy alloy
Multi-component alloy
Cryogenic temperature
Neutron diffraction
Temperature-dependent selective nucleation of single-walled carbon nanotubes from stabilized catalyst nanoparticles
期刊论文
CHEMICAL ENGINEERING JOURNAL, 2022, 卷号: 431, 页码: 8
作者:
Wu, Qianru
;
Qiu, Lu
;
Zhang, Lili
;
Liu, Huaping
;
Ma, Ruixue
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  |  
浏览/下载:22/0
  |  
提交时间:2022/07/01
Single-Walled Carbon Nanotubes
Particle Stability
Selective Growth
Thermodynamic Stability
Environmental Transmission Electron
Microscopy
First-principles study on the atomic structure of two-dimensional molybdenum boride
期刊论文
Materials Research Express, 2022, 卷号: 9, 期号: 3
作者:
Ma,Linlin
;
Cheng,Chao
;
Zhang,Xin
;
Wang,Shaoqing
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  |  
浏览/下载:12/0
  |  
提交时间:2022/07/01
2D molybdenum boride
binding energy
chemical bonding
atomic structure stability
low-dimensional material
Deposition kinetics and mechanism of pyrocarbon for electromagnetic-coupling chemical vapor infiltration process
期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2022, 卷号: 101, 页码: 118-127
作者:
Hu, Chenglong
;
Zhao, Rida
;
Ali, Sajjad
;
Wang, Yuanhong
;
Pang, Shengyang
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  |  
浏览/下载:16/0
  |  
提交时间:2022/07/01
Electromagnetic-coupling chemical vapor
infiltration
CVI
C
C composites
Deposition mechanism
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
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  |  
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
Resolving the Mechanism Complexity of Oxidative Dehydrogenation of Hydrocarbons on Nanocarbon by Microkinetic Modeling
期刊论文
ACS CATALYSIS, 2020, 卷号: 10, 期号: 23, 页码: 14006-14014
作者:
Lian, Zan
;
Si, Chaowei
;
Jan, Faheem
;
Yang, Min
;
Li, Bo
收藏
  |  
浏览/下载:90/0
  |  
提交时间:2021/03/15
oxidative dehydrogenation
carbon catalysis
microkinetic modeling
radical reaction
reaction mechanism
density functional theory
First-Principles Study on Free Energy and Elastic Properties of Disordered beta-Ti1-xNbx Alloy: Comparison Between SQS and CPA
期刊论文
ACTA METALLURGICA SINICA, 2020, 卷号: 56, 期号: 9, 页码: 1304-1312
作者:
Zhang Haijun
;
Qiu Shi
;
Sun Zhimei
;
Hu Qingmiao
;
Yang Rui
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2021/02/02
titanium alloy
random solid solution
special quasirandom structure
coherent potential approximation
elastic constant
first-principles calculation
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
收藏
  |  
浏览/下载:22/0
  |  
提交时间:2021/02/02
acetylene hydrochlorination
defected carbon
density functional theory
metal-free catalyst
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