Sulfur vacancy formation at different MoS2 edges during hydrodesulfurization process: A DFT study

2019 ◽  
Vol 195 ◽  
pp. 208-217 ◽  
Author(s):  
Hui Shang ◽  
Tianye Wang ◽  
Wenhui Zhang
Keyword(s):  
Dft Study ◽  
Vacancy Formation ◽  
Sulfur Vacancy ◽  
Hydrodesulfurization Process

A DFT study of the effects of oxygen on the hydrodesulfurization of sulfur macromolecules during the direct hydrodesulfurization process

2020 ◽  
Vol 485 ◽  
pp. 110803 ◽  
Author(s):  
Yi Zheng ◽  
Weixia Zhou ◽  
Yang Liu ◽  
Chenyang Zhang ◽  
Suya Chu ◽  
...  
Keyword(s):  
Dft Study ◽  
Hydrodesulfurization Process

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.

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

Vacancy Formation on MoS2Hydrodesulfurization Catalyst:  DFT Study of the Mechanism

2003 ◽  
Vol 107 (17) ◽  
pp. 4057-4064 ◽  
Author(s):  
Jean-François Paul ◽  
Edmond Payen
Keyword(s):  
Dft Study ◽  
Vacancy Formation

A DFT study of the interplay between dopants and oxygen functional groups over the graphene basal plane – implications in energy-related applications

2017 ◽  
Vol 19 (12) ◽  
pp. 8530-8540 ◽  
Author(s):  
Ana S. Dobrota ◽  
Igor A. Pašti ◽  
Slavko V. Mentus ◽  
Natalia V. Skorodumova
Keyword(s):  
Dft Calculations ◽  
Functional Groups ◽  
Basal Plane ◽  
Dft Study ◽  
Vacancy Formation ◽  
Oxygen Functional Groups

The reactivity of the graphene basal plane modified by doping and vacancy formation is investigated in detail using DFT calculations.

scholarly journals Magnetic properties of stoichiometric and defective Co9S8

2018 ◽  
Vol 20 (4) ◽  
pp. 2356-2362 ◽  
Author(s):  
Marco Fronzi ◽  
Sherif Abdulkader Tawfik ◽  
Catherine Stampfl ◽  
Michael J. Ford
Keyword(s):  
Magnetic Properties ◽  
Theoretical Investigation ◽  
Vacancy Formation ◽  
Sulfur Vacancy

Our theoretical investigation confirms the antiferromagnetic nature of pentlandite Co9S8 and predicts a change in the local magnetic properties upon sulfur vacancy formation.

Effects of substitutional doping and vacancy formation on the structural and electronic properties of siligene: A DFT study

2022 ◽  
Vol 307 ◽  
pp. 130993
Author(s):  
Akari Narayama Sosa ◽  
Brandom Jhoseph Cid ◽  
Ivonne Judith Hernández-Hernández ◽  
Álvaro Miranda
Keyword(s):  
Electronic Properties ◽  
Dft Study ◽  
Vacancy Formation ◽  
Substitutional Doping ◽  
Structural And Electronic Properties
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