Activation of the methane C-H bond by Al- and Ga-doped graphenes: A DFT investigation

2021 ◽  
Author(s):  
Parisasadat Mousavian ◽  
Mehdi D. Esrafili ◽  
Jaber Jahanbin Sardroodi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Doped Graphene

The potential of Al- and Ga-doped graphene (Al-Gr/Ga-Gr) to activate the C‒H bond of CH4 by N2O to generate methanol is explored using density functional theory calculations. Both surfaces have...

Epoxidation of ethylene over Pt-, Pd- and Ni-doped graphene in the presence of N2O as an oxidant: a comparative DFT study

2017 ◽  
Vol 41 (18) ◽  
pp. 9815-9825 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Nasibeh Saeidi ◽  
Leila Dinparast
Keyword(s):  
Density Functional Theory ◽  
Ethylene Oxide ◽  
Density Functional ◽  
Graphene Nanosheets ◽  
Density Functional Theory Calculations ◽  
Dft Study ◽  
Functional Theory ◽  
Catalytic Activities ◽  
The Density Functional Theory ◽  
Doped Graphene

The catalytic activities of Pt-, Pd-, and Ni-doped graphene nanosheets for the oxidation of ethylene to ethylene oxide by N2O molecule are compared using the density functional theory calculations.

Oxidation of CO by N2O over Al- and Ti-doped graphene: a comparative study

RSC Advances ◽  
2016 ◽  
Vol 6 (69) ◽  
pp. 64832-64840 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Fariba Mohammadian-Sabet ◽  
Parisa Nematollahi
Keyword(s):  
Density Functional Theory ◽  
Comparative Study ◽  
Co Oxidation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Oxidation Of Co ◽  
Functional Theory ◽  
Doped Graphene ◽  
Oxidation Mechanisms

In this work, we employ density functional theory calculations to investigate the CO oxidation mechanisms by N2O molecules over Al- or Ti-doped graphene (Al–/Ti–graphene).

A theoretical investigation of the removal of methylated arsenic pollutants with silicon doped graphene

RSC Advances ◽  
2016 ◽  
Vol 6 (34) ◽  
pp. 28500-28511 ◽  
Author(s):  
Diego Cortés-Arriagada ◽  
Alejandro Toro-Labbé
Keyword(s):  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Doped Graphene ◽  
Silicon Doped

Density functional theory calculations show the ability of silicon embedded graphene for the removal of methylated arsenic(iii, v) pollutants.

Electronic and optical properties of two-dimensional heterostructures and heterojunctions between doped-graphene and C- and N-containing materials

2021 ◽  
Author(s):  
Asadollah Bafekry ◽  
Daniela Gogova ◽  
Mohamed M. Fadlallah ◽  
Nguyen V. Chuong ◽  
Mitra Ghergherehchi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Doped Graphene ◽  
C And N

The electronic and optical properties of vertical heterostructures (HTSs) and lateral heterojunctions (HTJs) between (B,N)-codoped graphene (dop@Gr) and graphene (Gr), C3N, BC3 and h-BN monolayers are investigated using van der Waals density functional theory calculations.

Adsorption/desorption process of formaldehyde onto iron doped graphene: a theoretical exploration from density functional theory calculations

2017 ◽  
Vol 19 (6) ◽  
pp. 4179-4189 ◽  
Author(s):  
Diego Cortés-Arriagada ◽  
Nery Villegas-Escobar ◽  
Sebastián Miranda-Rojas ◽  
Alejandro Toro-Labbé
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Quantum Chemical Study ◽  
Density Functional Theory Calculations ◽  
Chemical Study ◽  
Functional Theory ◽  
Desorption Process ◽  
Doped Graphene ◽  
Adsorption Desorption

A quantum chemical study was developed to show the adsorption and sensing ability of iron embedded graphene towards formaldehyde.

Studies of hydrogen sulfide and ammonia adsorption on P- and Si-doped graphene: density functional theory calculations

2019 ◽  
Vol 25 (4) ◽  
Author(s):  
Víctor Eduardo Comparán Padilla ◽  
María Teresa Romero de la Cruz ◽  
Yuliana Elizabeth Ávila Alvarado ◽  
Reyes García Díaz ◽  
Carlos Eduardo Rodríguez García ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Sulfide ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Ammonia Adsorption ◽  
Functional Theory ◽  
Doped Graphene ◽  
Si Doped

scholarly journals Exploring the stability and electronic structure of beryllium and sulphur co-doped graphene: a first principles study

RSC Advances ◽  
2016 ◽  
Vol 6 (91) ◽  
pp. 88392-88402 ◽  
Author(s):  
O. Olaniyan ◽  
R. E. Mapasha ◽  
D. Y. Momodu ◽  
M. J. Madito ◽  
A. A. Kahleed ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Graphene Sheets ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Doped Graphene ◽  
The Stability ◽  
Co Doped

First principles density functional theory calculations have been performed to explore the stability, structural and electronic properties of Be and S co-doped graphene sheets.

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