First-principles study of transition metal monatomic chains intercalated AA-stacked bilayer graphene nanoribbons

2019 ◽  
Vol 106 ◽  
pp. 114-120 ◽  
Author(s):  
You Xie ◽  
Wei-Tao Zhang ◽  
Song Cao ◽  
An-Ning Zhou ◽  
Jian-Min Zhang
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Graphene Nanoribbons ◽  
Bilayer Graphene ◽  
First Principles Study

First-principles study of hydrogenated carbon nanotubes: A promising route for bilayer graphene nanoribbons

2012 ◽  
Vol 101 (3) ◽  
pp. 033105 ◽  
Author(s):  
Pengcheng Chen ◽  
Yuanchang Li ◽  
Chen Si ◽  
Jian Wu ◽  
Jisoon Ihm ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Graphene Nanoribbons ◽  
Bilayer Graphene ◽  
First Principles Study

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.

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

Oxygen-evolution reactions (OER) on transition-metal-doped Fe3Co(PO4)4 iron-phosphate surfaces: a first-principles study

2021 ◽  
Author(s):  
Yogeshwaran Krishnan ◽  
Sateesh Bandaru ◽  
Niall J. English
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Evolution ◽  
First Principles ◽  
Density Functional ◽  
Iron Phosphate ◽  
Functional Theory ◽  
First Principles Study ◽  
Metal Doped ◽  
Catalyst Surfaces

A series of transition-metal-doped Fe1−xMxCo(PO4)4(010) and Fe3Co1−xMx(PO4)4(010) electro-catalyst surfaces (with M = Mn, Os, Ru, Rh and Ir) have been modelled via density-functional theory (DFT) to gauge their oxygen-evolution reactions (OER).

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