The influence of microwave electric field on the sulfur vacancy formation over MoS2 clusters and the corresponding properties: A DFT study

2021 ◽  
Vol 234 ◽  
pp. 116441
Author(s):  
Qi Zhang ◽  
Hui Shang ◽  
Wenhui Zhang ◽  
Mohammad Al-harahsheh
Keyword(s):  
Electric Field ◽  
Dft Study ◽  
Vacancy Formation ◽  
Sulfur Vacancy

Theoretical study of the structure and properties of Ni/V porphyrins under microwave electric field: A DFT study

Fuel ◽  
2020 ◽  
Vol 278 ◽  
pp. 118305
Author(s):  
Yuting Li ◽  
Hui Shang ◽  
Qi Zhang ◽  
Mostafa Elabyouki ◽  
Wenhui Zhang
Keyword(s):  
Electric Field ◽  
Theoretical Study ◽  
Dft Study ◽  
Structure And Properties

Suppression of Metal-Insulator Transition in VO2 by Electric Field-Induced Oxygen Vacancy Formation

Science ◽  
2013 ◽  
Vol 339 (6126) ◽  
pp. 1402-1405 ◽  
Author(s):  
J. Jeong ◽  
N. Aetukuri ◽  
T. Graf ◽  
T. D. Schladt ◽  
M. G. Samant ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Electric Field ◽  
Insulator Transition ◽  
Vacancy Formation ◽  
Metal Insulator Transition ◽  
Metal Insulator ◽  
Oxygen Vacancy Formation

Preferential location of zirconium dopants in cerium dioxide nanoparticles and the effects of doping on their reducibility: a DFT study

2020 ◽  
Vol 22 (45) ◽  
pp. 26568-26582
Author(s):  
Iskra Z. Koleva ◽  
Hristiyan A. Aleksandrov ◽  
Konstantin M. Neyman ◽  
Georgi N. Vayssilov
Keyword(s):  
Cerium Dioxide ◽  
Dft Study ◽  
Vacancy Formation ◽  
Ceria Nanoparticles ◽  
Zirconium Doping ◽  
Mixed Nanoparticles ◽  
O Vacancy ◽  
Preferential Location

Zirconium doping dramatically facilitates O vacancy formation in ceria nanoparticles not only at the surface but also in four-coordinated inner O positions, which enhances O mobility. In mixed nanoparticles zirconium tends to occupy inner sites.

Influence of electric field on CO2 removal by P-doped C60-fullerene: A DFT study

2020 ◽  
Vol 742 ◽  
pp. 137155 ◽  
Author(s):  
Adnan Ali Khan ◽  
Iftikhar Ahmad ◽  
Rashid Ahmad
Keyword(s):  
Electric Field ◽  
Dft Study ◽  
C60 Fullerene ◽  
Co2 Removal

DFT Study on Ce-Doped Anatase TiO2: Nature of Ce3+ and Ti3+ Centers Triggered by Oxygen Vacancy Formation

2014 ◽  
Vol 118 (18) ◽  
pp. 9677-9689 ◽  
Author(s):  
Anderson R. Albuquerque ◽  
Albert Bruix ◽  
Iêda M. G. dos Santos ◽  
Julio R. Sambrano ◽  
Francesc Illas
Keyword(s):  
Oxygen Vacancy ◽  
Anatase Tio2 ◽  
Dft Study ◽  
Vacancy Formation ◽  
Oxygen Vacancy Formation

Influence of sulfur vacancy on thiophene hydrodesulfurization mechanism at different MoS 2 edges: A DFT study

2017 ◽  
Vol 164 ◽  
pp. 292-306 ◽  
Author(s):  
Peng Zheng ◽  
Aijun Duan ◽  
Kebin Chi ◽  
Liang Zhao ◽  
Chunyun Zhang ◽  
...  
Keyword(s):  
Dft Study ◽  
Sulfur Vacancy ◽  
Thiophene Hydrodesulfurization
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