scholarly journals Thermoelectric characterization of ZnSb by first-principles method

AIP Advances ◽  
2019 ◽  
Vol 9 (8) ◽  
pp. 085003 ◽  
Author(s):  
V. Maurya ◽  
K. L. Galav ◽  
G. Sharma ◽  
K. B. Joshi
Keyword(s):  
First Principles ◽  
First Principles Method

scholarly journals First-principles characterization of single-electron polaron in WO3

2020 ◽  
Vol 2 (1) ◽  
Author(s):  
Eric Bousquet ◽  
Hanen Hamdi ◽  
Pablo Aguado-Puente ◽  
Ekhard K. H. Salje ◽  
Emilio Artacho ◽  
...  
Keyword(s):  
First Principles ◽  
Single Electron

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

Characterization of stearic acid adsorption on Ni(111) surface by experimental and first-principles study approach

2011 ◽  
Vol 109 (7) ◽  
pp. 07C115 ◽  
Author(s):  
S. H. Liang ◽  
T. Yu ◽  
D. P. Liu ◽  
W. X. Wang ◽  
Y. P. Wang ◽  
...  
Keyword(s):  
Stearic Acid ◽  
First Principles ◽  
Study Approach ◽  
First Principles Study

High catalytic activity for CO oxidation on single Fe atom stabilized in graphene vacancies

RSC Advances ◽  
2016 ◽  
Vol 6 (96) ◽  
pp. 93985-93996 ◽  
Author(s):  
Yanan Tang ◽  
Jincheng Zhou ◽  
Zigang Shen ◽  
Weiguang Chen ◽  
Chenggang Li ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Co Oxidation ◽  
First Principles ◽  
High Catalytic Activity ◽  
First Principles Method

The geometric, electronic and catalytic characters of Fe atom embedded graphene (including monovacancy and divacancy) are investigated using the first-principles method, which gives a reference on designing graphene-based catalysts for CO oxidation.

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