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兰州理工大学 [11]
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First-principles insights into hydrogen trapping in interstitial-vacancy complexes in vanadium carbide
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 卷号: 24, 期号: 34, 页码: 20400-20408
作者:
Tang, Shuai
;
Li, Lin-xian
;
Peng, Qing
;
Yan, Hai-le
;
Cai, Ming-hui
收藏
  |  
浏览/下载:41/0
  |  
提交时间:2022/09/16
Density functional theory research on the adsorption properties of Ti-doped graphene for acetone and other gases
期刊论文
Materials Science in Semiconductor Processing, 2022, 卷号: 138
作者:
Jiang, Lili
;
Chen, Zhaoyu
;
Cui, Qi
;
Xu, Su
;
Hou, Xingang
收藏
  |  
浏览/下载:23/0
  |  
提交时间:2022/02/17
Carbon dioxide
Charge transfer
Density functional theory
Density of gases
Gas adsorption
Gases
Graphene
Adsorbing materials
Adsorption energies
Adsorption properties
Charge-density analysis
Density-functional-theory
First principle calculations
Industrial production
Partial density of state
Ti doped
Ti-doped graphene
Understanding charge storage in Nb2CTx MXene as an anode material for lithium ion batteries
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 页码: 11
作者:
Cheng, Renfei
;
Hu, Tao
;
Wang, Zuohua
;
Yang, Jinxing
;
Dai, Ruqiao
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  |  
浏览/下载:34/0
  |  
提交时间:2021/11/22
Structural and Electronic Properties of (HfH2)(n) (n=5-30) Clusters: Theoretical Investigation
期刊论文
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2021, 卷号: 128, 页码: 9
作者:
Soomro, Irfan Ali
;
Lv, Na
;
Lakhan, Muhammad Nazim
;
Shar, Altaf Hussain
;
Ahmed, Mukhtiar
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  |  
浏览/下载:47/0
  |  
提交时间:2021/10/15
DFT
Structural properties
Electronic properties
Metallic hydrides
HfH2 duster
Structural and Electronic Properties of (HfH2)(n) (n=5-30) Clusters: Theoretical Investigation
期刊论文
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2021, 卷号: 128, 页码: 9
作者:
Soomro, Irfan Ali
;
Lv, Na
;
Lakhan, Muhammad Nazim
;
Shar, Altaf Hussain
;
Ahmed, Mukhtiar
收藏
  |  
浏览/下载:22/0
  |  
提交时间:2021/03/29
DFT
Structural properties
Electronic properties
Metallic hydrides
HfH2 duster
A thermodynamic and kinetic study of the catalytic performance of Fe, Mo, Rh and Ru for the electrochemical nitrogen reduction reaction
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2020, 卷号: 22, 期号: 44, 页码: 25973-25981
作者:
Shi, Jun-Lin
;
Xiang, Shi-Qin
;
Zhang, Wei
;
Zhao, Liu-Bin
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  |  
浏览/下载:14/0
  |  
提交时间:2021/02/24
Iron/nickel nano-alloy encapsulated in nitrogen-doped carbon framework for CO2 electrochemical conversion with prominent CO selectivity
期刊论文
JOURNAL OF POWER SOURCES, 2020, 卷号: 449, 页码: 8
作者:
Lu, Peilong
;
Zhang, Jingxian
;
He, Hongyan
;
Wang, Meng
;
Luo, Zhaopeng
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  |  
浏览/下载:7/0
  |  
提交时间:2020/03/24
CO2 electroreduction
Nano-alloy
Electrocatalysis
Carbon framework
Renewable energy
First-principles calculation of stability, electronic and optical properties of PCBM-adsorbed MAPbI3 surface
期刊论文
Materials Research Express, 2019, 卷号: 6, 期号: 11
作者:
Tian, Ying
;
Xue, Hongtao
;
Tang, Fuling
;
Wang, Lifu
;
Jiang, Haiyan
收藏
  |  
浏览/下载:0/0
  |  
提交时间:2020/11/14
Adsorption
Charge transfer
Electron transport properties
Electronic properties
Hall mobility
Hole mobility
Light absorption
Optical properties
Perovskite
Perovskite solar cells
Solar power generation
Stability
Charge density difference
Electron transport layers
Electronic and optical properties
Electronic characteristics
First-principles calculation
MAPbI3
Optical absorption properties
PCBM
First-principles calculation of stability, electronic and optical properties of PCBM-adsorbed MAPbI(3) surface
期刊论文
MATERIALS RESEARCH EXPRESS, 2019, 卷号: 6, 期号: 11
作者:
Tian, Ying
;
Xue, Hongtao
;
Tang, Fuling
;
Wang, Lifu
;
Jiang, Haiyan
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2020/06/02
first-principles calculation
MAPbI(3)
PCBM
electronic properties
optical absorption
First-principles study on OH-functionalized 2D electrides: Ca2NOH and Y2C(OH)(2), promising two-dimensional monolayers for metal-ion batteries
期刊论文
Applied Surface Science, 2019, 卷号: 478, 页码: 459-464
作者:
D.D.Wang
;
H.B.Li
;
L.L.Zhang
;
Z.H.Sun
;
D.X.Han
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2020/08/24
OH-functionalized 2D electrides,Ca2NOH,Y2C(OH)(2),Adsorption and,diffusion of metal atoms,First-principles study,anode materials,na,electrons,surfaces,li,Chemistry,Materials Science,Physics
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