Density-functional calculations of the conversion of methane to methanol on platinum-decorated sheets of graphene oxide

Shiuan Yau Wu, Chien Hao Lin, Jia Jen Ho

研究成果: 雜誌貢獻文章

14 引文 (Scopus)

摘要

By means of calculations based on density-functional theory (DFT), we have investigated the conversion of methane on two platinum atoms supported with a graphene-oxide sheet (Pt2/GO). In our calculations, a CH4 molecule can be adsorbed around the Pt atoms of the Pt2/GO sheet with adsorption energies within -0.11 to -0.53 eV; an elongated C-H bond indicates that Pt atoms on that sheet can activate the C-H bond of a CH4 molecule. The role of the GO sheet in the activation of CH4 was identified according to an analysis of the electronic density: the GO sheet induces the d-band of Pt atoms to generate several specific dz2 state features above the Fermi level, which enabled the activation of the C-H bond of CH4 in generating an evident area of overlap with the hydrogen s orbital of the C-H bond. Upon a dioxygen molecule being added onto the Pt2/GO sheet, this molecule can react with activated CH4 according to mechanisms of form, and restore the original Pt2/GO sheet.

原文英語
頁(從 - 到)26191-26197
頁數7
期刊Physical Chemistry Chemical Physics
17
發行號39
DOIs
出版狀態已發佈 - 2015 九月 4

指紋

Graphite
Methane
Platinum
Oxides
Adsorption
Density functional theory
Methanol
Hydrogen
graphene
platinum
methane
methyl alcohol
Oxygen
Atoms
Molecules
oxides
Chemical activation
Fermi level
atoms
molecules

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

引用此文

Density-functional calculations of the conversion of methane to methanol on platinum-decorated sheets of graphene oxide. / Wu, Shiuan Yau; Lin, Chien Hao; Ho, Jia Jen.

於: Physical Chemistry Chemical Physics, 卷 17, 編號 39, 04.09.2015, p. 26191-26197.

研究成果: 雜誌貢獻文章

@article{742d2b7d1a7f4b569222cdfea01d6306,
title = "Density-functional calculations of the conversion of methane to methanol on platinum-decorated sheets of graphene oxide",
abstract = "By means of calculations based on density-functional theory (DFT), we have investigated the conversion of methane on two platinum atoms supported with a graphene-oxide sheet (Pt2/GO). In our calculations, a CH4 molecule can be adsorbed around the Pt atoms of the Pt2/GO sheet with adsorption energies within -0.11 to -0.53 eV; an elongated C-H bond indicates that Pt atoms on that sheet can activate the C-H bond of a CH4 molecule. The role of the GO sheet in the activation of CH4 was identified according to an analysis of the electronic density: the GO sheet induces the d-band of Pt atoms to generate several specific dz2 state features above the Fermi level, which enabled the activation of the C-H bond of CH4 in generating an evident area of overlap with the hydrogen s orbital of the C-H bond. Upon a dioxygen molecule being added onto the Pt2/GO sheet, this molecule can react with activated CH4 according to mechanisms of form, and restore the original Pt2/GO sheet.",
author = "Wu, {Shiuan Yau} and Lin, {Chien Hao} and Ho, {Jia Jen}",
year = "2015",
month = "9",
day = "4",
doi = "10.1039/c5cp03930d",
language = "English",
volume = "17",
pages = "26191--26197",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "39",

}

TY - JOUR

T1 - Density-functional calculations of the conversion of methane to methanol on platinum-decorated sheets of graphene oxide

AU - Wu, Shiuan Yau

AU - Lin, Chien Hao

AU - Ho, Jia Jen

PY - 2015/9/4

Y1 - 2015/9/4

N2 - By means of calculations based on density-functional theory (DFT), we have investigated the conversion of methane on two platinum atoms supported with a graphene-oxide sheet (Pt2/GO). In our calculations, a CH4 molecule can be adsorbed around the Pt atoms of the Pt2/GO sheet with adsorption energies within -0.11 to -0.53 eV; an elongated C-H bond indicates that Pt atoms on that sheet can activate the C-H bond of a CH4 molecule. The role of the GO sheet in the activation of CH4 was identified according to an analysis of the electronic density: the GO sheet induces the d-band of Pt atoms to generate several specific dz2 state features above the Fermi level, which enabled the activation of the C-H bond of CH4 in generating an evident area of overlap with the hydrogen s orbital of the C-H bond. Upon a dioxygen molecule being added onto the Pt2/GO sheet, this molecule can react with activated CH4 according to mechanisms of form, and restore the original Pt2/GO sheet.

AB - By means of calculations based on density-functional theory (DFT), we have investigated the conversion of methane on two platinum atoms supported with a graphene-oxide sheet (Pt2/GO). In our calculations, a CH4 molecule can be adsorbed around the Pt atoms of the Pt2/GO sheet with adsorption energies within -0.11 to -0.53 eV; an elongated C-H bond indicates that Pt atoms on that sheet can activate the C-H bond of a CH4 molecule. The role of the GO sheet in the activation of CH4 was identified according to an analysis of the electronic density: the GO sheet induces the d-band of Pt atoms to generate several specific dz2 state features above the Fermi level, which enabled the activation of the C-H bond of CH4 in generating an evident area of overlap with the hydrogen s orbital of the C-H bond. Upon a dioxygen molecule being added onto the Pt2/GO sheet, this molecule can react with activated CH4 according to mechanisms of form, and restore the original Pt2/GO sheet.

UR - http://www.scopus.com/inward/record.url?scp=84942759539&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84942759539&partnerID=8YFLogxK

U2 - 10.1039/c5cp03930d

DO - 10.1039/c5cp03930d

M3 - Article

AN - SCOPUS:84942759539

VL - 17

SP - 26191

EP - 26197

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 39

ER -