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金属研究所 [214]
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期刊论文 [214]
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Accelerating CO2 reduction on novel double perovskite oxide with sulfur, carbon incorporation: Synergistic electronic and chemical engineering
期刊论文
CHEMICAL ENGINEERING JOURNAL, 2022, 卷号: 446, 页码: 11
作者:
Raziq, Fazal
;
Khan, Khakemin
;
Ali, Sajjad
;
Ali, Sharafat
;
Xu, Hu
收藏
  |  
浏览/下载:26/0
  |  
提交时间:2022/07/14
CO 2 conversion
Chemical engineering
Electronic engineering
Novel double perovskite
Density functional theory
Accurate structural descriptor enabled screening for nitrogen and oxygen vacancy codoped TiO2 with a large bandgap narrowing
期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2022, 卷号: 122, 页码: 84-90
作者:
Zhang, Kangyu
;
Yin, Lichang
;
Liu, Gang
;
Cheng, Hui-Ming
收藏
  |  
浏览/下载:24/0
  |  
提交时间:2022/07/01
Structural descriptor
Bandgap narrowing
Doping
Machine learning
Density functional theory
TiO2
Electron emission mechanism of scandium-tungsten cathodes
期刊论文
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 2022, 卷号: 105, 页码: 5
作者:
Cheng, Yin
;
Sun, Yuan
;
Zhou, Yizhou
;
Wang, Shiyang
;
Meng, Jie
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2022/07/14
Thermoelectric materials
Crystal structure
Electronic structure
Density functional theory
First-principle calculations
Tuning precise numbers of supported nickel clusters on graphdiyne for efficient CO2 electroreduction toward various multi-carbon products
期刊论文
JOURNAL OF ENERGY CHEMISTRY, 2022, 卷号: 69, 页码: 456-465
作者:
Yang, Meiqi
;
Wang, Zhongxu
;
Jiao, Dongxu
;
Tian, Yu
;
Shang, Yongchen
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2022/09/16
CO2 reduction
Supported metal clusters
Graphdiyne
Multi-carbon products
Density functional theory
Atomic-Scale Design of Anode Materials for Alkali Metal (Li/Na/K)-Ion Batteries: Progress and Perspectives
期刊论文
ADVANCED ENERGY MATERIALS, 2022, 页码: 29
作者:
Olsson, Emilia
;
Yu, Jiale
;
Zhang, Haiyan
;
Cheng, Hui-Ming
;
Cai, Qiong
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  |  
浏览/下载:26/0
  |  
提交时间:2022/07/14
anodes
density functional theory
lithium-ion batteries
materials design
molecular dynamics
potassium-ion batteries
sodium-ion batteries
Efficient electrochemical reduction of CO to C-2 products on the transition metal and boron co-doped black phosphorene
期刊论文
CHINESE CHEMICAL LETTERS, 2022, 卷号: 33, 期号: 4, 页码: 2183-2187
作者:
Kong, Lingyi
;
Chen, Zhe
;
Cai, Qinghai
;
Yin, Lichang
;
Zhao, Jingxiang
收藏
  |  
浏览/下载:25/0
  |  
提交时间:2022/07/14
CO reduction
Electrocatalysis
Multi-carbon products
Density functional theory
2D black phosphorene
Achieving efficient N-2 electrochemical reduction by stabilizing the N2H* intermediate with the frustrated Lewis pairs
期刊论文
JOURNAL OF ENERGY CHEMISTRY, 2022, 卷号: 66, 页码: 628-634
作者:
Chen, Zhe
;
Zhao, Jingxiang
;
Jiao, Yan
;
Wang, Tao
;
Yin, Lichang
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2022/07/01
Nitrogen reduction
Electrocatalysis
Intermediate stabilization strategy
Density functional theory
Synergistic effect of solute and strain on the electrochemical degradation in representative Zn-based and Mg-based alloys
期刊论文
CORROSION SCIENCE, 2021, 卷号: 188, 页码: 12
作者:
Wei, B.
;
Legut, D.
;
Sun, S.
;
Wang, H. T.
;
Shi, Z. Z.
收藏
  |  
浏览/下载:71/0
  |  
提交时间:2021/10/15
Zinc alloys
Magnesium alloys
Corrosion
Mechanochemistry
Density functional theory
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
Density Functional Theory Study of a Graphdiyne-Supported Single Au Atom Catalyst for Highly Efficient Acetylene Hydrochlorination
期刊论文
ACS APPLIED NANO MATERIALS, 2021, 卷号: 4, 期号: 6, 页码: 6152-6159
作者:
Ali, Sajjad
;
Lian, Zan
;
Li, Bo
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  |  
浏览/下载:37/0
  |  
提交时间:2021/10/15
single-atom catalyst
graphdiyne
acetylene hydrochlorination
reaction mechanism
density functional theory
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