Adsorption of formaldehyde molecule on the pristine and transition metal doped graphene: First-principles study

2017 ◽  
Vol 396 ◽  
pp. 1020-1025 ◽  
Author(s):  
Xin Chen ◽  
Lei Xu ◽  
Lin-Lin Liu ◽  
Lu-Si Zhao ◽  
Chun-Ping Chen ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
First Principles Study ◽  
Formaldehyde Molecule ◽  
Doped Graphene ◽  
Metal Doped

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

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).

Magnetism in transition-metal-doped ZnO: A first-principles study

2012 ◽  
Vol 112 (2) ◽  
pp. 023913 ◽  
Author(s):  
Gangxu Gu ◽  
Gang Xiang ◽  
Jia Luo ◽  
Hongtao Ren ◽  
Mu Lan ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
First Principles Study ◽  
Doped Zno ◽  
Metal Doped

Magnetism in transition-metal-doped germanene: A first-principles study

2016 ◽  
Vol 118 ◽  
pp. 112-116 ◽  
Author(s):  
Minglei Sun ◽  
Qingqiang Ren ◽  
Sake Wang ◽  
Yajun Zhang ◽  
Yanhui Du ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
First Principles Study ◽  
Metal Doped

First-principles study of doping effect on the phase transition of zinc oxide with transition metal doped

2012 ◽  
Vol 541 ◽  
pp. 250-255 ◽  
Author(s):  
Liang Wu ◽  
Tingjun Hou ◽  
Yi Wang ◽  
Yanfei Zhao ◽  
Zhenyu Guo ◽  
...  
Keyword(s):  
Phase Transition ◽  
Zinc Oxide ◽  
Transition Metal ◽  
First Principles ◽  
Doping Effect ◽  
First Principles Study ◽  
Metal Doped

Investigation of magnetic and electronic properties of transition metal doped Sc2CT2(T = O, OH or F) using a first principles study

2016 ◽  
Vol 18 (18) ◽  
pp. 12914-12919 ◽  
Author(s):  
Jianhui Yang ◽  
Xuepiao Luo ◽  
Shaozheng Zhang ◽  
Liang Chen
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
Spin Electronics ◽  
First Principles Study ◽  
Two Dimensional Materials ◽  
Metal Doped ◽  
Mn Doped

Cr- and Mn-doped Sc2CT2(T = OH, O, or F) systems are magnetic, which are promising two-dimensional materials in spin electronics applications.

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