The Inhibition Mechanism of Lithium Dendrite on Nitrogen-Doped Defective Graphite: The First Principles Studies

2019 ◽  
Vol 166 (8) ◽  
pp. A1603-A1610 ◽  
Author(s):  
Li Huo ◽  
Fangyuan Su ◽  
Zonglin Yi ◽  
Guangyu Cui ◽  
Caili Zhang ◽  
...  
Keyword(s):  
First Principles ◽  
Inhibition Mechanism ◽  
Nitrogen Doped ◽  
Lithium Dendrite

Enhanced performance of Mo2P monolayer as lithium-ion battery anode materials by carbon and nitrogen doping: a first principles study

2021 ◽  
Vol 23 (6) ◽  
pp. 4030-4038
Author(s):  
Xinghui Liu ◽  
Shiru Lin ◽  
Jian Gao ◽  
Hu Shi ◽  
Seong-Gon Kim ◽  
...  
Keyword(s):  
Lithium Ion Battery ◽  
First Principles ◽  
Energy Barrier ◽  
Anode Materials ◽  
Nitrogen Doping ◽  
High Capacity ◽  
Lithium Ion ◽  
Carbon And Nitrogen ◽  
Nitrogen Doped ◽  
Battery Anode

Simple carbon (nitrogen) doped Mo2P as promoting lithium-ion battery anode materials with extremely low energy barrier and high capacity.

The corrosion inhibition of stainless steel by ferrocene–polyoxometalate hybrid molecular materials – experimental and first principles studies

2020 ◽  
Vol 22 (6) ◽  
pp. 3329-3344 ◽  
Author(s):  
G. Sruthi ◽  
K. Shakeela ◽  
R. Shanmugam ◽  
G. Ranga Rao
Keyword(s):  
Stainless Steel ◽  
Corrosion Inhibition ◽  
Hybrid Material ◽  
First Principles ◽  
Inhibition Mechanism ◽  
Molecular Materials

The corrosion inhibition mechanism for SS316 coated with FcPMo hybrid material is shown.

First principles Raman study of boron and nitrogen doped planar T-graphene clusters

2015 ◽  
Vol 2 (9) ◽  
pp. 095603 ◽  
Author(s):  
Arka Bandyopadhyay ◽  
Parthasarathi Pal ◽  
Suman Chowdhury ◽  
Debnarayan Jana
Keyword(s):  
First Principles ◽  
Nitrogen Doped ◽  
Raman Study

O2 and H2O2 transformation steps for the oxygen reduction reaction catalyzed by graphitic nitrogen-doped carbon nanotubes in acidic electrolyte from first principles calculations

2015 ◽  
Vol 17 (34) ◽  
pp. 21950-21959 ◽  
Author(s):  
Yuhang Li ◽  
Guoyu Zhong ◽  
Hao Yu ◽  
Hongjuan Wang ◽  
Feng Peng
Keyword(s):  
Carbon Nanotubes ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Reduction Reaction ◽  
First Principles Calculations ◽  
Nitrogen Doped ◽  
Acidic Electrolyte ◽  
Nitrogen Doped Carbon ◽  
Mixed Mechanism

DFT calculations reveal a mixed mechanism for the oxygen reduction reaction catalyzed by nitrogen-doped carbon nanotubes in acidic electrolyte.

First principles study of a heavily nitrogen-doped (10,0) carbon nanotube

2018 ◽  
Vol 103 ◽  
pp. 201-207 ◽  
Author(s):  
Mohsen Jamshidi ◽  
Mostafa Razmara ◽  
Banafsheh Nikfar ◽  
Masoud Amiri
Keyword(s):  
Carbon Nanotube ◽  
First Principles ◽  
Nitrogen Doped ◽  
First Principles Study

scholarly journals Correction: p-Type conductivity mechanism and defect structure of nitrogen-doped LiNbO3 from first-principles calculations

2020 ◽  
Vol 22 (3) ◽  
pp. 1784-1784
Author(s):  
Weiwei Wang ◽  
Yang Zhong ◽  
Dahuai Zheng ◽  
Hongde Liu ◽  
Yongfa Kong ◽  
...  
Keyword(s):  
First Principles ◽  
Defect Structure ◽  
Chem Phys ◽  
First Principles Calculations ◽  
Type Conductivity ◽  
Nitrogen Doped ◽  
Conductivity Mechanism ◽  
P Type ◽  
Phys Chem Chem Phys

Correction for ‘p-Type conductivity mechanism and defect structure of nitrogen-doped LiNbO3 from first-principles calculations’ by Weiwei Wang et al., Phys. Chem. Chem. Phys., 2020, 22, 20–27.

p-Type conductivity mechanism and defect structure of nitrogen-doped LiNbO3 from first-principles calculations

2020 ◽  
Vol 22 (1) ◽  
pp. 20-27 ◽  
Author(s):  
Weiwei Wang ◽  
Yang Zhong ◽  
Dahuai Zheng ◽  
Hongde Liu ◽  
Yongfa Kong ◽  
...  
Keyword(s):  
Charge State ◽  
First Principles ◽  
Defect Structure ◽  
State Transition ◽  
First Principles Calculations ◽  
Type Conductivity ◽  
Nitrogen Doped ◽  
Conductivity Mechanism ◽  
Transition Level ◽  
P Type

The charge-state transition level and geometry structure of non-metallic N-doped LiNbO3 are calculated by DFT, which reveal the p-type conductivity mechanism of LiNbO3:N.

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