Design of highly-efficient g-C3N4 based metal monoatom catalysts by two extra-NM1 atoms: Density functional theory simulations

2021 ◽  
Author(s):  
Miaogen Chen ◽  
Wenya Chang ◽  
Yaxin Shi ◽  
Wei Liu ◽  
Can Li
Keyword(s):  
Density Functional Theory ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Density Functional ◽  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Functional Theory ◽  
Highly Efficient

Graphitic carbon nitride (g-C3N4) is recognized as a favorable substrate of monoatom catalyst due to its uniform nanoholes for anchoring the metal monoatom, while the oxygen evolution reaction (OER) overpotential...

Unexpected monoatomic catalytic-host synergetic OER/ORR by graphitic carbon nitride: density functional theory

Nanoscale ◽  
2019 ◽  
Vol 11 (11) ◽  
pp. 5064-5071 ◽  
Author(s):  
Yong Wu ◽  
Can Li ◽  
Wei Liu ◽  
Huanhuan Li ◽  
Yinyan Gong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Active Sites ◽  
Density Functional ◽  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Single Atom ◽  
Functional Theory ◽  
Metal Atoms

Although single metal atoms (SMAs) have been extensively investigated as unique active sites in single-atom catalysts, the possible active sites of the host catalysts have been unfortunately neglected in previous studies.

scholarly journals Ab initio study of aspirin adsorption on single-walled carbon and carbon nitride nanotubes

2017 ◽  
Vol 19 (11) ◽  
pp. 8076-8081 ◽  
Author(s):  
Yongju Lee ◽  
Dae-Gyeon Kwon ◽  
Gunn Kim ◽  
Young-Kyun Kwon
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Acetylsalicylic Acid ◽  
Ab Initio ◽  
Density Functional ◽  
Carbon Nitride ◽  
Adsorption Properties ◽  
Graphitic Carbon Nitride ◽  
Ab Initio Study ◽  
Functional Theory

Using density functional theory, we investigate the adsorption properties of acetylsalicylic acid (aspirin) on the outer surfaces of a (10,0) carbon nanotube (CNT) and a (8,0) triazine-based graphitic carbon nitride nanotube (CNNT).

Graphitic carbon nitride supported single-atom catalysts for efficient oxygen evolution reaction

2016 ◽  
Vol 52 (90) ◽  
pp. 13233-13236 ◽  
Author(s):  
Xiyu Li ◽  
Peng Cui ◽  
Wenhui Zhong ◽  
Jun Li ◽  
Xijun Wang ◽  
...  
Keyword(s):  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Carbon Nitride ◽  
Low Cost ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Single Atom ◽  
New Class

Single-atom catalysts of TM@CN would lead to a new class of low-cost, durable and efficient OER catalysts.

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