Adsorption of pollutant cations from their aqueous solutions on graphitic carbon nitride explored by density functional theory

2018 ◽  
Vol 260 ◽  
pp. 423-435 ◽  
Author(s):  
Fatemeh Safdari ◽  
Amir Nasser Shamkhali ◽  
Mohsen Tafazzoli ◽  
Gholamabbas Parsafar
Keyword(s):  
Density Functional Theory ◽  
Aqueous Solutions ◽  
Density Functional ◽  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Functional Theory

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.

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...

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).

A strategy for enhancing the photoactivity of g-C3N4-based single-atom catalysts via sulphur doping: a theoretical study

2021 ◽  
Vol 23 (11) ◽  
pp. 6632-6640
Author(s):  
Yanqing Guo ◽  
Meng Xia ◽  
Mingkun Zhang ◽  
Jing Zou ◽  
Yue You ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Photocatalytic Activity ◽  
Density Functional ◽  
Carbon Nitride ◽  
Theoretical Study ◽  
Density Functional Theory Calculations ◽  
Graphitic Carbon Nitride ◽  
Single Atom ◽  
Functional Theory ◽  
The Density Functional Theory

The sulphur-doping strategy was proposed to enhance the incorporation of single Pt atoms in monolayer graphitic carbon nitride and the density functional theory calculations verified it has superb photocatalytic activity.

Carbon nanodot decorated graphitic carbon nitride: new insights into the enhanced photocatalytic water splitting from ab initio studies

2015 ◽  
Vol 17 (46) ◽  
pp. 31140-31144 ◽  
Author(s):  
Guoping Gao ◽  
Yan Jiao ◽  
Fengxian Ma ◽  
Yalong Jiao ◽  
Eric Waclawik ◽  
...  
Keyword(s):  
Density Functional ◽  
Carbon Nitride ◽  
Light Response ◽  
Density Functional Theory Calculations ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Carbon Nanodots ◽  
Functional Theory ◽  
Visible Light Response ◽  
Hybrid Carbon

Density functional theory calculations reveal that hybrid carbon nanodots and graphitic carbon nitride can form a type-II van der Waals heterojunction, leading to significant reduction of band gap and enhanced visible light response.

scholarly journals Density functional theory (DFT) calculations of VI/V reduction potentials of uranyl coordination complexes in non-aqueous solutions

2019 ◽  
Vol 21 (6) ◽  
pp. 3227-3241 ◽  
Author(s):  
Krishnamoorthy Arumugam ◽  
Neil A. Burton
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Aqueous Solutions ◽  
Density Functional ◽  
Coordination Complexes ◽  
Dft Study ◽  
Redox Behavior ◽  
Functional Theory ◽  
Reduction Potentials ◽  
Uranium Complexes

Of particular interest within the +6 uranium complexes is the linear uranyl(vi) cation and it forms numerous coordination complexes in solution and exhibits incongruent redox behavior depending on coordinating ligands. This DFT study predicts VI/V reduction potentials of a range of uranyl(vi) complexes in non-aqueous solutions within ∼0.10−0.20 eV of experiment.

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