Transition metal substitution on Mg(101¯3) and Mg(0001) surfaces for improved hydrogenation and dehydrogenation: A systematic first-principles study

2019 ◽  
Vol 479 ◽  
pp. 626-633
Author(s):  
Jia-Jun Tang ◽  
Jia-Hui Ye ◽  
Yan-Xiong Fang ◽  
Zhan Lin ◽  
Yu-Jun Zhao
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Metal Substitution ◽  
First Principles Study ◽  
Transition Metal Substitution

scholarly journals First principles study for band engineering of KNbO3 with 3d transition metal substitution

RSC Advances ◽  
2019 ◽  
Vol 9 (13) ◽  
pp. 7551-7559 ◽  
Author(s):  
Yunting Liang ◽  
Guosheng Shao
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Metal Substitution ◽  
Band Engineering ◽  
First Principles Study ◽  
Transition Metal Substitution

Band engineering of KNbO3 through 3d transition metal substitution of Nb.

Comprehensive first-principles study of transition-metal substitution in the γ phase of nickel-based superalloys

Calphad ◽  
2018 ◽  
Vol 61 ◽  
pp. 41-49 ◽  
Author(s):  
Weiliang Chen ◽  
Weiwei Xing ◽  
Hui Ma ◽  
Xueyong Ding ◽  
Xing-Qiu Chen ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Metal Substitution ◽  
First Principles Study ◽  
Transition Metal Substitution

scholarly journals Transition Metal Substitution of Hollandite α-MnO2: Enhanced Potential and Structural Stability on Lithiation from First-Principles Calculation

2019 ◽  
Vol 123 (41) ◽  
pp. 25042-25051 ◽  
Author(s):  
Alexander B. Brady ◽  
Killian R. Tallman ◽  
Esther S. Takeuchi ◽  
Amy C. Marschilok ◽  
Kenneth J. Takeuchi ◽  
...  
Keyword(s):  
Transition Metal ◽  
Structural Stability ◽  
First Principles ◽  
First Principles Calculation ◽  
Metal Substitution ◽  
Transition Metal Substitution

Structure sensitivity of ammonia electro-oxidation on transition metal surfaces: A first-principles study

2021 ◽  
Vol 397 ◽  
pp. 137-147
Author(s):  
Ahmed O. Elnabawy ◽  
Jeffrey A. Herron ◽  
Sara Karraker ◽  
Manos Mavrikakis
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Metal Surfaces ◽  
Structure Sensitivity ◽  
First Principles Study ◽  
Transition Metal Surfaces ◽  
Electro Oxidation

scholarly journals Correction: Intrinsic defect formation and the effect of transition metal doping on transport properties in a ductile thermoelectric material α-Ag2S: a first-principles study

2021 ◽  
Author(s):  
Ho Ngoc Nam ◽  
Ryo Yamada ◽  
Haruki Okumura ◽  
Tien Quang Nguyen ◽  
Katsuhiro Suzuki ◽  
...  
Keyword(s):  
Transition Metal ◽  
Transport Properties ◽  
Thermoelectric Material ◽  
First Principles ◽  
Defect Formation ◽  
Chem Phys ◽  
Intrinsic Defect ◽  
Transition Metal Doping ◽  
Metal Doping ◽  
First Principles Study

Correction for ‘Intrinsic defect formation and the effect of transition metal doping on transport properties in a ductile thermoelectric material α-Ag2S: a first-principles study’ by Ho Ngoc Nam et al., Phys. Chem. Chem. Phys., 2021, DOI: 10.1039/d0cp06624a.

First-principles study of the transition metal-doped iron-based superconductor AFe2As2 (A = Ba, Sr)

2021 ◽  
Author(s):  
Li Li ◽  
Jiajun Wang ◽  
Yao Liang ◽  
Yan Cui ◽  
Hualong Tao ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
First Principles Study ◽  
Iron Based ◽  
Metal Doped

Electronic, structural and ground state properties of 3d transition metal mononitrides: A first principles study

2013 ◽  
Author(s):  
R. Rajeswarapalanichamy ◽  
M. Santhosh ◽  
G. Sudha Priyanga ◽  
A. T. Asvini Meenaatci ◽  
S. Kanagaprabha
Keyword(s):  
Transition Metal ◽  
Ground State ◽  
First Principles ◽  
First Principles Study ◽  
Ground State Properties
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