First-principles studies on 3d transition metal atom adsorbed twin graphene

2018 ◽  
Vol 441 ◽  
pp. 647-653 ◽  
Author(s):  
Lele Li ◽  
Hong Zhang ◽  
Xinlu Cheng ◽  
Yoshiyuki Miyamoto
Keyword(s):  
Transition Metal ◽  
Metal Atom ◽  
First Principles ◽  
Transition Metal Atom

Adsorption of 3d transition-metal atom on InSe monolayer: A first-principles study

2018 ◽  
Vol 150 ◽  
pp. 33-41 ◽  
Author(s):  
Weiwei Ju ◽  
Tongwei Li ◽  
Qingxiao Zhou ◽  
Haisheng Li ◽  
Xiaohong Li ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Atom ◽  
First Principles ◽  
Transition Metal Atom ◽  
First Principles Study

Electrocatalytic Performance of Mn-adsorbed g-C3N4: A First-Principles Study

2021 ◽  
Author(s):  
Liu Guo ◽  
Rui Li ◽  
Jiawei Jiang ◽  
Ji-Jun Zou ◽  
Wenbo Mi
Keyword(s):  
Transition Metal ◽  
Oxygen Evolution ◽  
Active Center ◽  
Metal Atom ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
Single Atom ◽  
Transition Metal Atom ◽  
First Principles Study ◽  
Magnetic Elements

Single-atom catalysts with magnetic elements as the active center have been widely exploited for efficient oxygen evolution reaction (OER) electrocatalyst. Here, different contents of transition metal atom Mn adsorbed on...

Transition metal anchored C2N monolayers as efficient bifunctional electrocatalysts for hydrogen and oxygen evolution reactions

2018 ◽  
Vol 6 (24) ◽  
pp. 11446-11452 ◽  
Author(s):  
Xu Zhang ◽  
An Chen ◽  
Zihe Zhang ◽  
Menggai Jiao ◽  
Zhen Zhou
Keyword(s):  
Transition Metal ◽  
Oxygen Evolution ◽  
Metal Atom ◽  
First Principles ◽  
Transition Metal Atom ◽  
Bifunctional Electrocatalysts

By means of first-principles computations, we screened a series of transition metal atom anchored C2N monolayers (TMx@C2N) as bifunctional electrocatalysts for both HER and OER.

First-principles investigation of transition metal atom M (M = Cu, Ag, Au) adsorption on CeO2(110)

2012 ◽  
Vol 14 (6) ◽  
pp. 1923 ◽  
Author(s):  
Lixia Cui ◽  
Yuanhao Tang ◽  
Hua Zhang ◽  
Louis G. Hector ◽  
Chuying Ouyang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Atom ◽  
First Principles ◽  
Transition Metal Atom

First-principles modeling of 3d-transition-metal-atom adsorption on silicene: a linear-response DFT  +  Uapproach

2016 ◽  
Vol 28 (13) ◽  
pp. 135301 ◽  
Author(s):  
Hung M Le ◽  
Tan-Tien Pham ◽  
Thach S Dinh ◽  
Yoshiyuki Kawazoe ◽  
Duc Nguyen-Manh
Keyword(s):  
Transition Metal ◽  
Metal Atom ◽  
First Principles ◽  
Linear Response ◽  
Transition Metal Atom
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