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Ultrahigh Lithium Storage Capacity of Al2C Monolayer in a Restricted Multilayered Growth Mechanism
期刊论文
ACS APPLIED MATERIALS & INTERFACES, 2022, 卷号: 14
作者:
Lu, Ning
;
Wang, Kai
;
Jiang, Jiaxin
;
Guo, Hongyan
;
Zuo, Gui Zhong
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浏览/下载:10/0
  |  
提交时间:2022/12/23
two-dimensional functional material
lithium storage
anode material
lithium batteries
first-principles computation
Structure stability, electronic property and voltage profile of LiFe1−nNnP1−mM mO4 olivine cathode material
期刊论文
Rare Metals, 2021, 卷号: 40, 期号: 12, 页码: 3512-3519
作者:
Cui, Zhi-Hong
;
Lu, Xue-Feng
;
Luo, Jian-Hua
;
Guo, Xin
;
Xue, Hong-Tao
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  |  
浏览/下载:19/0
  |  
提交时间:2022/02/17
Cathodes
Computation theory
Density functional theory
Electronic properties
Energy gap
Silicate minerals
Silicon
Stability
Charge density difference
Computational studies
Electrode material
Lithium Intercalation
N-type semiconductors
P type semiconductor
Structural stabilities
Structure stability
Probing the reaction mechanism of acetylene hydrochlorination on metal-free doped boron nitride: Decisive role of carbon dopant
期刊论文
APPLIED SURFACE SCIENCE, 2021, 卷号: 566, 页码: 7
作者:
Si, Chaowei
;
Lian, Zan
;
Yang, Min
;
Li, Bo
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浏览/下载:30/0
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提交时间:2021/11/22
Metal-free catalysis
Boron Nitride
DFT
Acetylene hydroclorination
Carbon doping
The assisting and stabilizing role played by omega phase during the {112} < 111 >(beta) twinning in Ti-Mo alloys: A first-principles insight
期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2021, 卷号: 80, 页码: 163-170
作者:
Chen, Qiu-Jie
;
Ma, Shang-Yi
;
Wang, Shao-Qing
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浏览/下载:58/0
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提交时间:2021/10/15
Titanium alloys
Twin
Interfacial twin boundary phase
Generalized planar fault energy
First-principles
Investigation of the dissolution and diffusion properties of interstitial oxygen at grain boundaries in body-centered-cubic iron by the first-principles study
期刊论文
RSC ADVANCES, 2021, 卷号: 11
作者:
Liu, Zhijie
;
Zhang, Yange
;
Li, Xiangyan
;
Xu, Yichun
;
Wu, Xuebang
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  |  
浏览/下载:23/0
  |  
提交时间:2021/05/10
Investigation of the dissolution and diffusion properties of interstitial oxygen at grain boundaries in body-centered-cubic iron by the first-principles study
期刊论文
RSC ADVANCES, 2021, 卷号: 11, 期号: 15, 页码: 8643-8653
作者:
Liu, Zhijie
;
Zhang, Yange
;
Li, Xiangyan
;
Xu, Yichun
;
Wu, Xuebang
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浏览/下载:21/0
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提交时间:2021/12/10
ASYMPTOTICALLY-PRESERVING LARGE DEVIATIONS PRINCIPLES BY STOCHASTIC SYMPLECTIC METHODS FOR A LINEAR STOCHASTIC OSCILLATOR
期刊论文
SIAM JOURNAL ON NUMERICAL ANALYSIS, 2021, 卷号: 59, 期号: 1, 页码: 32-59
作者:
Chen, Chuchu
;
Hong, Jialing
;
Jin, Diancong
;
Sun, Liying
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  |  
浏览/下载:29/0
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提交时间:2021/04/26
stochastic symplectic methods
superiority
large deviations principle
rate function
asymptotical preservation
First-principles investigation on the bonding mechanisms of two-dimensional carbon materials on the transition metals surfaces
期刊论文
RSC ADVANCES, 2020, 卷号: 10, 期号: 71, 页码: 43412-43419
作者:
Zhang, Xin
;
Sun, Shenghui
;
Wang, Shaoqing
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  |  
浏览/下载:9/0
  |  
提交时间:2021/03/15
Intrinsic molecular vibration and rigorous vibrational assignment of benzene by first-principles molecular dynamics
期刊论文
SCIENTIFIC REPORTS, 2020, 卷号: 10, 期号: 1, 页码: 14
作者:
Wang, Shaoqing
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  |  
浏览/下载:106/0
  |  
提交时间:2021/02/02
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
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