Structural study of Co doped MnV2O4 from first principles

2017 ◽  
Author(s):  
Jyoti Krishna ◽  
Tulika Maitra
Keyword(s):  
Structural Study ◽  
First Principles ◽  
Co Doped

Structural characterization of Co-doped Pd (n=1–12) clusters: First-principles calculations

2019 ◽  
Vol 715 ◽  
pp. 141-146 ◽  
Author(s):  
P.L. Rodríguez-Kessler ◽  
P. Navarro-Santos ◽  
A.R. Rodríguez-Domínguez
Keyword(s):  
Structural Characterization ◽  
First Principles ◽  
First Principles Calculations ◽  
Co Doped

scholarly journals Mononuclear Fe in N-doped carbon: computational elucidation of active sites for electrochemical oxygen reduction and oxygen evolution reactions

2020 ◽  
Vol 10 (4) ◽  
pp. 1006-1014 ◽  
Author(s):  
Rui Shang ◽  
Stephan N. Steinmann ◽  
Bo-Qing Xu ◽  
Philippe Sautet
Keyword(s):  
Oxygen Reduction ◽  
Oxygen Evolution ◽  
Electrostatic Potential ◽  
First Principles ◽  
Active Sites ◽  
High Potential ◽  
Major Influence ◽  
Co Doped ◽  
Electrochemical Oxygen

First principles simulations show that in Fe and N co-doped carbon, Fe coordination controls the activity for oxygen reduction and oxygen evolution reactions, and that including the electrostatic potential has a major influence at high potential.

scholarly journals Co-doped rutile TiO2-δthin films studied by XANES and first principles calculations

2009 ◽  
Vol 190 ◽  
pp. 012107 ◽  
Author(s):  
Qinghua Liu ◽  
Yong Jiang ◽  
Wensheng Yan ◽  
Zhihu Sun ◽  
Zhiyun Pan ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
Co Doped

scholarly journals Electronic Structures of Cu/S Co-doped/Anatase TiO 2 by First-principles

2016 ◽  
Vol 21 (3) ◽  
pp. 599-605 ◽  
Author(s):  
Wei Su ◽  
Rui Zhao ◽  
Shukai Zheng
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Co Doped

Calculated magnetic properties of co-doped CdTe(V, P): First-principles calculations

2017 ◽  
Vol 13 ◽  
pp. 87-90 ◽  
Author(s):  
F. Goumrhar ◽  
L. Bahmad ◽  
O. Mounkachi ◽  
A. Benyoussef
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Co Doped
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