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First-Principles Calculations of Electronic Structure and Optical Properties of Si-Doped and Vacancy beta-Ga2O3
期刊论文
CRYSTAL RESEARCH AND TECHNOLOGY, 2021, 卷号: 57, 期号: 1
作者:
Liu, Jifei
;
Gao, Shanshan
;
Li, Weixue
;
Dai, Jianfeng
;
Suo, Zhongqiang
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2021/12/17
beta-Ga2O3
effective mass
electronic structure
generalized gradient approximation
Hubbard term
optical properties
Friction and Wear Behavior of CrN Coating on 316L Stainless Steel in Liquid Sodium at Elevated Temperature
期刊论文
TRIBOLOGY INTERNATIONAL, 2020, 卷号: 143
作者:
Chen, Yanjun
;
Wang, Shunhua
;
Ha, Yu
;
Pu, Jibin
;
Jiang, Xin
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2020/12/16
GENERALIZED GRADIENT APPROXIMATION
SLIDING WEAR
OXIDATION RESISTANCE
UNLUBRICATED WEAR
DRY
MICROSTRUCTURE
AIR
FILMS
Stable zigzag edges of transition-metal dichalcogenides with high catalytic activity for oxygen reduction
期刊论文
ELECTROCHIMICA ACTA, 2020, 卷号: 338
作者:
Hao, Yu
;
Xu, Li-Chun
;
Pu, Jibin
;
Wang, Liping
;
Huang, Liang-Feng
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  |  
浏览/下载:52/0
  |  
提交时间:2020/12/16
GENERALIZED GRADIENT APPROXIMATION
PLANE-WAVE
AB-INITIO
HYDROGEN-EVOLUTION
MOS2
PERFORMANCE
DENSITY
CARBON
SITES
ELECTROCHEMISTRY
Electrocatalytic reduction of CO2 to ethylene and ethanol through hydrogen-assisted C-C coupling over fluorine-modified copper
期刊论文
NATURE CATALYSIS, 2020, 卷号: 3, 期号: 6, 页码: 478-487
作者:
Ma, WC
;
Xie, SJ
;
Liu, TT
;
Fan, QY
;
Ye, JY
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  |  
浏览/下载:29/0
  |  
提交时间:2021/09/06
GENERALIZED GRADIENT APPROXIMATION
CARBON-DIOXIDE
ELECTROCHEMICAL REDUCTION
CATALYTIC-HYDROGENATION
ENERGY CALCULATIONS
ELECTROLYTE DESIGN
OXIDATION-STATE
ELECTROREDUCTION
VALORIZATION
SELECTIVITY
Probing the Hydrogen Bonding in Microsolvated Clusters of Au-1,2(-)(Solv)(n) (Solv = C2H5OH, n-C3H7OH; n=1-3 for Au-; n=1 for Au-2(-))
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2020, 卷号: 124, 期号: 27, 页码: 5590-5598
作者:
Wang, YT
;
Han, CC
;
Fei, ZJ
;
Dong, CW
;
Liu, HT
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  |  
浏览/下载:44/0
  |  
提交时间:2021/09/06
QUADRATIC CONFIGURATION-INTERACTION
GENERALIZED GRADIENT APPROXIMATION
VAPOR-PHASE HYDROCHLORINATION
CATALYTIC-ACTIVITY
CO OXIDATION
PHOTOELECTRON-SPECTROSCOPY
DENSITY FUNCTIONALS
AEROBIC OXIDATION
CARBON-DIOXIDE
BASIS-SETS
Reshaping of Rh nanoparticles in operando conditions
期刊论文
CATALYSIS TODAY, 2020, 卷号: 350, 页码: 184-191
作者:
Yuan, LN
;
Li, XY
;
Zhu, BE
;
Zhang, GL
;
Gao, Y
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  |  
浏览/下载:20/0
  |  
提交时间:2021/09/06
GENERALIZED GRADIENT APPROXIMATION
TOTAL-ENERGY CALCULATIONS
IN-SITU TEM
SHAPE EVOLUTION
CO
DISSOCIATION
ADSORPTION
REDUCTION
HYDROGEN
SURFACE
Single-Atom-Thick Active Layers Realized in Nanolaminated Ti-3(AlxCu1-x)C-2 and Its Artificial Enzyme Behavior
期刊论文
ACS NANO, 2019, 卷号: 13, 期号: 8, 页码: 9198-9205
作者:
Li, Youbing
;
Li, Mian
;
Lu, Jun
;
Ma, Baokai
;
Wang, Zhipan
收藏
  |  
浏览/下载:43/0
  |  
提交时间:2019/12/18
GENERALIZED GRADIENT APPROXIMATION
HYDROGEN-PEROXIDE
M(N+1)AX(N) PHASES
MAX PHASE
OHMIC CONTACTS
NANOPARTICLES
OXIDATION
TI3SIC2
H2O2
GLUCOSE
Controlling siloxene oxidization to tailor SiOx anodes for high performance lithium ion batteries
期刊论文
JOURNAL OF POWER SOURCES, 2019, 卷号: 432, 页码: 65-72
作者:
Fu, Rusheng
;
Li, Yunsong
;
Wu, Yongkang
;
Shen, Chengxu
;
Fan, Chongzhao
收藏
  |  
浏览/下载:22/0
  |  
提交时间:2019/12/18
GENERALIZED GRADIENT APPROXIMATION
TOTAL-ENERGY CALCULATIONS
HIGH-CAPACITY
SILICON
LI
NANOCOMPOSITE
COMPOSITE
ELECTRODE
METALS
LAYER
Broken cubic symmetry driven co-emergence of type-I and type-II Dirac points in topological crystalline insulator ThTaN3
期刊论文
JOURNAL OF PHYSICS-CONDENSED MATTER, 2019, 卷号: 31, 期号: 29
作者:
Tian, Xin
;
Shi, Xianbiao
;
He, Peng
;
Yang, Hongxin
;
Zhao, Weiwei
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  |  
浏览/下载:23/0
  |  
提交时间:2019/12/18
GENERALIZED GRADIENT APPROXIMATION
PHASE
Chemical optimization towards superior electrocatalysis of Janus 1T-MoSX (X = O, Se, Te) for hydrogen evolution: Small composition tuning makes big difference
期刊论文
ELECTROCHIMICA ACTA, 2019, 卷号: 310, 页码: 153-161
作者:
Hao, Yu
;
Xu, Li-Chun
;
Yang, Zhi
;
Liu, Rui-Ping
;
Li, Xiu-Yan
收藏
  |  
浏览/下载:34/0
  |  
提交时间:2019/12/18
SURFACE WALKING METHOD
GENERALIZED GRADIENT APPROXIMATION
CARBON-PASTE ELECTRODE
VOLTAMMETRIC DETERMINATION
ELECTROCHEMICAL SENSOR
STRUCTURE PREDICTION
KINETIC-PROPERTIES
CRYSTAL-STRUCTURE
PHASE-TRANSITION
EDGE SITES
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