Methanol decomposition reactions over a boron-doped graphene supported Ru–Pt catalyst

2018 ◽  
Vol 20 (14) ◽  
pp. 9355-9363 ◽  
Author(s):  
Jemal Yimer Damte ◽  
Shang-lin Lyu ◽  
Ermias Girma Leggesse ◽  
Jyh Chiang Jiang
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Methanol Decomposition ◽  
Pt Catalyst ◽  
Functional Theory ◽  
Decomposition Reactions ◽  
Boron Doped ◽  
Doped Graphene

In-depth investigations of adsorption and decomposition of methanol over boron-doped graphene supported Ru–Pt catalyst are presented using periodic density functional theory calculations. Methanol decomposition on such catalyst proceeds through formation of methoxide (CH3O) and via stepwise dehydrogenation of formaldehyde (CH2O), formyl (CHO), and carbon monoxide (CO).

scholarly journals Density Functional Theory Calculations on Copper-Mediated Peroxide Decomposition Reactions: Implications for Jet Fuel Autoxidation

2020 ◽  
Vol 34 (6) ◽  
pp. 7439-7447 ◽  
Author(s):  
Christopher M. Parks ◽  
Ehsan Alborzi ◽  
Simon G. Blakey ◽  
Anthony J. H. M. Meijer ◽  
Mohamed Pourkashanian
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Jet Fuel ◽  
Functional Theory ◽  
Decomposition Reactions ◽  
Peroxide Decomposition

Density functional theory prediction for diffusion of lithium on boron-doped graphene surface

2011 ◽  
Vol 257 (17) ◽  
pp. 7443-7446 ◽  
Author(s):  
Shuanghong Gao ◽  
Zhaoyu Ren ◽  
Lijuan Wan ◽  
Jiming Zheng ◽  
Ping Guo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Graphene Surface ◽  
Boron Doped ◽  
Doped Graphene

The interplay between structural perfectness and CO oxidation catalysis on aluminum, phosphorous and silicon complexes of corroles

2019 ◽  
Vol 21 (14) ◽  
pp. 7661-7674 ◽  
Author(s):  
Afshan Mohajeri ◽  
Nasim Hassani
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Co Oxidation ◽  
Catalytic Oxidation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Oxidation Catalysis ◽  
Functional Theory ◽  
Oxidation Of Carbon Monoxide

Catalytic oxidation of carbon monoxide on perfect and defective structures of corrole complexes with aluminum, phosphorous and silicon have been investigated by performing density functional theory calculations.

A DFT-D study of the interaction of methane, carbon monoxide, and nitrogen with cation-exchanged SAPO-34

2015 ◽  
Vol 230 (5) ◽  
Author(s):  
Michael Fischer ◽  
Robert G. Bell
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dispersion Correction ◽  
Functional Theory ◽  
Guest Molecules ◽  
Semi Empirical ◽  
Methane Carbon

AbstractDensity-functional theory calculations including a semi-empirical dispersion correction (DFT-D) are employed to study the interaction of small guest molecules (CH

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.

Theoretical study on the influence of a secondary metal on the Cu(110) surface in the presence of H2O for methanol decomposition

RSC Advances ◽  
2016 ◽  
Vol 6 (18) ◽  
pp. 15127-15136 ◽  
Author(s):  
Yong-Chao Zhang ◽  
Rui-Peng Ren ◽  
Shi-Zhong Liu ◽  
Zhi-Jun Zuo ◽  
Yong-Kang Lv
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Calculations ◽  
Methanol Decomposition ◽  
Slab Model ◽  
Continuum Solvation ◽  
Functional Theory ◽  
The Continuum

Density functional theory calculations with the continuum solvation slab model are performed to investigate the effect of metal dopants on the Cu(110) surface in the presence of H2O for the methanol decomposition.

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