Metal-Atom Diffusion in Organic Solids: First-Principles Study of Graphene and Polyacetylene Systems

2010 ◽  
Vol 3 (9) ◽  
pp. 091601 ◽  
Author(s):  
Yoko Tomita ◽  
Takashi Nakayama
Keyword(s):  
Metal Atom ◽  
First Principles ◽  
Organic Solids ◽  
Atom Diffusion ◽  
First Principles Study

CO2 Reduction to CH4 on Cu-doped Phosphorene: A First-Principles Study

Nanoscale ◽  
2021 ◽  
Author(s):  
Hongping Zhang ◽  
Run Zhang ◽  
Chenghua Sun ◽  
Yan Jiao ◽  
Yaping Zhang
Keyword(s):  
Carbon Dioxide ◽  
Metal Atom ◽  
First Principles ◽  
Materials Science ◽  
2D Materials ◽  
Co2 Reduction ◽  
Carbon Dioxide Reduction ◽  
First Principles Study

Electrochemical carbon dioxide reduction (CRR) to fuels is one of the significant challenges in materials science and chemistry. Recently, single metal atom catalysts based on 2D materials provide a promising...

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...

Charge-regulated CO2 capture capacity of metal atom embedded graphyne: A first-principles study

2020 ◽  
Vol 509 ◽  
pp. 145392 ◽  
Author(s):  
Chaozheng He ◽  
Ran Wang ◽  
Dan Xiang ◽  
Xiuyuan Li ◽  
Ling Fu ◽  
...  
Keyword(s):  
Metal Atom ◽  
Co2 Capture ◽  
First Principles ◽  
First Principles Study ◽  
Co2 Capture Capacity ◽  
Capture Capacity
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