Boron–Carbon–Nitride Sheet as a Novel Surface for Biological Applications: Insights from Density Functional Theory

Showkat Hassan Mir; Vivek Kumar Yadav; Jayant Kumar Singh

doi:10.1021/acsomega.8b03454

Boron–Carbon–Nitride Sheet as a Novel Surface for Biological Applications: Insights from Density Functional Theory

ACS Omega ◽

10.1021/acsomega.8b03454 ◽

2019 ◽

Vol 4 (2) ◽

pp. 3732-3738 ◽

Cited By ~ 9

Author(s):

Showkat Hassan Mir ◽

Vivek Kumar Yadav ◽

Jayant Kumar Singh

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Carbon Nitride ◽

Biological Applications ◽

Functional Theory ◽

Boron Carbon Nitride ◽

Boron Carbon

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Phenyl-Modified Carbon Nitride Quantum Nanoflakes for Ultra-Highly Selective Sensing of Formic Acid: A Combined Experimental by QCM and Density Functional Theory Study

ACS Applied Materials & Interfaces ◽

10.1021/acsami.1c12196 ◽

2021 ◽

Author(s):

Nagy L. Torad ◽

Hamza El-Hosainy ◽

Mohamed Esmat ◽

Khaled E. El-Kelany ◽

Rafat Tahawy ◽

...

Keyword(s):

Density Functional Theory ◽

Formic Acid ◽

Density Functional ◽

Carbon Nitride ◽

Density Functional Theory Study ◽

Functional Theory

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Pd/Pt embedded CN monolayers as efficient catalysts for CO oxidation

Physical Chemistry Chemical Physics ◽

10.1039/c9cp04636d ◽

2019 ◽

Vol 21 (46) ◽

pp. 25743-25748

Author(s):

Yong-Chao Rao ◽

Xiang-Mei Duan

Keyword(s):

Density Functional Theory ◽

Co Oxidation ◽

Density Functional ◽

Carbon Nitride ◽

Density Functional Theory Calculations ◽

Catalytic Performance ◽

Functional Theory ◽

Spin Polarized ◽

Planar Carbon

The catalytic performance of Pd/Pt embedded planar carbon nitride for CO oxidation has been investigated via spin-polarized density functional theory calculations.

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Realizing the synergistic effect of electronic modulation over graphitic carbon nitride for highly efficient photodegradation of bisphenol A and 2-mercaptobenzothiazole: Mechanism, degradation pathway and density functional theory calculation

Journal of Colloid and Interface Science ◽

10.1016/j.jcis.2020.08.124 ◽

2021 ◽

Vol 583 ◽

pp. 113-127 ◽

Cited By ~ 1

Author(s):

Liquan Jing ◽

Minqiang He ◽

Meng Xie ◽

Yanhua Song ◽

Wei Wei ◽

...

Keyword(s):

Density Functional Theory ◽

Synergistic Effect ◽

Bisphenol A ◽

Density Functional ◽

Carbon Nitride ◽

Density Functional Theory Calculation ◽

Degradation Pathway ◽

Graphitic Carbon Nitride ◽

Functional Theory ◽

Theory Calculation

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

Journal of Molecular Liquids ◽

10.1016/j.molliq.2018.03.114 ◽

2018 ◽

Vol 260 ◽

pp. 423-435 ◽

Cited By ~ 6

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

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Adsorption of H2, N2, CO, H2S, NH3, SO2 and CH4 on Li-functionalized graphitic carbon nitride investigated by density functional theory

Bulletin of Materials Science ◽

10.1007/s12034-020-02144-0 ◽

2020 ◽

Vol 43 (1) ◽

Author(s):

Marisol Ibarra-Rodríguez ◽

Mario Sánchez

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Carbon Nitride ◽

Graphitic Carbon ◽

Graphitic Carbon Nitride ◽

Functional Theory

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

Physical Chemistry Chemical Physics ◽

10.1039/c6cp08122c ◽

2017 ◽

Vol 19 (11) ◽

pp. 8076-8081 ◽

Cited By ~ 7

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).

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ELNES for boron, carbon, and nitrogen K-edges with different chemical environments in layered materials studied by density functional theory

Ultramicroscopy ◽

10.1016/j.ultramic.2011.10.011 ◽

2012 ◽

Vol 112 (1) ◽

pp. 61-68 ◽

Cited By ~ 14

Author(s):

Jingying Lu ◽

Shang-Peng Gao ◽

Jun Yuan

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Layered Materials ◽

Functional Theory ◽

Carbon And Nitrogen ◽

Boron Carbon

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Fe3+ doping promoted N2 photofixation ability of honeycombed graphitic carbon nitride: The experimental and density functional theory simulation analysis

Applied Catalysis B Environmental ◽

10.1016/j.apcatb.2016.08.002 ◽

2017 ◽

Vol 201 ◽

pp. 58-69 ◽

Cited By ~ 144

Author(s):

Shaozheng Hu ◽

Xin Chen ◽

Qiang Li ◽

Fayun Li ◽

Zhiping Fan ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Carbon Nitride ◽

Simulation Analysis ◽

Graphitic Carbon ◽

Graphitic Carbon Nitride ◽

Functional Theory

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Electric and structural properties of polymeric graphite carbon nitride (g-C3N4): A Density Functional Theory study

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2016.11.004 ◽

2016 ◽

Vol 1098 ◽

pp. 41-49 ◽

Cited By ~ 19

Author(s):

Alexander M. Silva ◽

Mariana I. Rojas

Keyword(s):

Density Functional Theory ◽

Structural Properties ◽

Density Functional ◽

Carbon Nitride ◽

Density Functional Theory Study ◽

Functional Theory

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Construction of Frustrated Lewis Pairs on Carbon Nitride Nanosheet for Catalytic Hydrogenation of Acetylene

Physical Chemistry Chemical Physics ◽

10.1039/d1cp03592d ◽

2021 ◽

Author(s):

Qiang Wan ◽

Juan Li ◽

Rong Jiang ◽

Sen Lin

Keyword(s):

Density Functional Theory ◽

Catalytic Hydrogenation ◽

Density Functional ◽

Carbon Nitride ◽

Density Functional Theory Calculations ◽

Frustrated Lewis Pairs ◽

Functional Theory ◽

Acetylene Hydrogenation ◽

Lewis Pairs

Here, we study the Al or B atom doped carbon nitride (g-C3N4 and C2N) as catalysts for H2 activation and acetylene hydrogenation by density functional theory calculations. The Al or...

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