Structural, electronic, and magnetic behaviors of 5d transition metal atom substituted divacancy graphene: A first-principles study

2017 ◽  
Vol 26 (5) ◽  
pp. 056301 ◽  
Author(s):  
Muhammad Rafique ◽  
Yong Shuai ◽  
He-ping Tan ◽  
Muhammad Hassan
Keyword(s):  
Transition Metal ◽  
Metal Atom ◽  
First Principles ◽  
Transition Metal Atom ◽  
First Principles Study

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...

Magnetic modification of transition-metal-atom–adsorbed blue phosphorus monolayer: A first-principles study

2020 ◽  
Vol 129 (4) ◽  
pp. 47003
Author(s):  
Shuai Zhang ◽  
Tianxing Wang ◽  
Xianqi Dai ◽  
Chensi Li ◽  
Congxin Xia ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Atom ◽  
First Principles ◽  
Transition Metal Atom ◽  
First Principles Study ◽  
Magnetic Modification
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