Dissociation of CO2 on rhodium nanoclusters (Rh13) in various structures supported on unzipped graphene oxide - A DFT study

Chun Chih Chang, Jia Jen Ho

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

The catalytic activity of rhodium nanoclusters (Rh13) on unzipped graphene oxide (Rh13/UGO) has been investigated for comparison with Rh13 nanoclusters and Rh(111) surfaces. The binding energy of Rh atoms on UGO is less than the cohesive energy (-5.75 eV) of bulk Rh, indicating that the Rh atoms adsorbed on UGO tend to collect into clusters. We systematically calculated the adsorption energies of CO2 on Rh13 nanoclusters in various stable shapes on unzipped graphene oxide; Rh13-Ih/UGO had the highest energy (where the Ih represents icosahedral shape), -1.18 eV, with the C-O bond being elongated from 1.17 to 1.29 Å; the barrier to dissociation of CO2 on Rh13-Ih/UGO is, accordingly, the smallest (Ea = 0.45 eV), indicating that Rh13-Ih/UGO might act as an effective material to adsorb and activate the scission of the C-O bond of CO2. The calculated data required to support all evidence of this result, including the electronic distribution and the density of states, are provided.

Original languageEnglish
Pages (from-to)11028-11035
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume17
Issue number16
DOIs
Publication statusPublished - 2015 Apr 28

Fingerprint

Rhodium
Graphite
Nanoclusters
nanoclusters
rhodium
Discrete Fourier transforms
Oxides
graphene
dissociation
oxides
Adsorption
Atoms
Binding energy
adatoms
catalytic activity
energy
cleavage
Catalyst activity
binding energy
adsorption

ASJC Scopus subject areas

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

Cite this

Dissociation of CO2 on rhodium nanoclusters (Rh13) in various structures supported on unzipped graphene oxide - A DFT study. / Chang, Chun Chih; Ho, Jia Jen.

In: Physical Chemistry Chemical Physics, Vol. 17, No. 16, 28.04.2015, p. 11028-11035.

Research output: Contribution to journalArticle

@article{bc5d567fc48c4e13afa366f03197067f,
title = "Dissociation of CO2 on rhodium nanoclusters (Rh13) in various structures supported on unzipped graphene oxide - A DFT study",
abstract = "The catalytic activity of rhodium nanoclusters (Rh13) on unzipped graphene oxide (Rh13/UGO) has been investigated for comparison with Rh13 nanoclusters and Rh(111) surfaces. The binding energy of Rh atoms on UGO is less than the cohesive energy (-5.75 eV) of bulk Rh, indicating that the Rh atoms adsorbed on UGO tend to collect into clusters. We systematically calculated the adsorption energies of CO2 on Rh13 nanoclusters in various stable shapes on unzipped graphene oxide; Rh13-Ih/UGO had the highest energy (where the Ih represents icosahedral shape), -1.18 eV, with the C-O bond being elongated from 1.17 to 1.29 {\AA}; the barrier to dissociation of CO2 on Rh13-Ih/UGO is, accordingly, the smallest (Ea = 0.45 eV), indicating that Rh13-Ih/UGO might act as an effective material to adsorb and activate the scission of the C-O bond of CO2. The calculated data required to support all evidence of this result, including the electronic distribution and the density of states, are provided.",
author = "Chang, {Chun Chih} and Ho, {Jia Jen}",
year = "2015",
month = "4",
day = "28",
doi = "10.1039/c5cp01121c",
language = "English",
volume = "17",
pages = "11028--11035",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "16",

}

TY - JOUR

T1 - Dissociation of CO2 on rhodium nanoclusters (Rh13) in various structures supported on unzipped graphene oxide - A DFT study

AU - Chang, Chun Chih

AU - Ho, Jia Jen

PY - 2015/4/28

Y1 - 2015/4/28

N2 - The catalytic activity of rhodium nanoclusters (Rh13) on unzipped graphene oxide (Rh13/UGO) has been investigated for comparison with Rh13 nanoclusters and Rh(111) surfaces. The binding energy of Rh atoms on UGO is less than the cohesive energy (-5.75 eV) of bulk Rh, indicating that the Rh atoms adsorbed on UGO tend to collect into clusters. We systematically calculated the adsorption energies of CO2 on Rh13 nanoclusters in various stable shapes on unzipped graphene oxide; Rh13-Ih/UGO had the highest energy (where the Ih represents icosahedral shape), -1.18 eV, with the C-O bond being elongated from 1.17 to 1.29 Å; the barrier to dissociation of CO2 on Rh13-Ih/UGO is, accordingly, the smallest (Ea = 0.45 eV), indicating that Rh13-Ih/UGO might act as an effective material to adsorb and activate the scission of the C-O bond of CO2. The calculated data required to support all evidence of this result, including the electronic distribution and the density of states, are provided.

AB - The catalytic activity of rhodium nanoclusters (Rh13) on unzipped graphene oxide (Rh13/UGO) has been investigated for comparison with Rh13 nanoclusters and Rh(111) surfaces. The binding energy of Rh atoms on UGO is less than the cohesive energy (-5.75 eV) of bulk Rh, indicating that the Rh atoms adsorbed on UGO tend to collect into clusters. We systematically calculated the adsorption energies of CO2 on Rh13 nanoclusters in various stable shapes on unzipped graphene oxide; Rh13-Ih/UGO had the highest energy (where the Ih represents icosahedral shape), -1.18 eV, with the C-O bond being elongated from 1.17 to 1.29 Å; the barrier to dissociation of CO2 on Rh13-Ih/UGO is, accordingly, the smallest (Ea = 0.45 eV), indicating that Rh13-Ih/UGO might act as an effective material to adsorb and activate the scission of the C-O bond of CO2. The calculated data required to support all evidence of this result, including the electronic distribution and the density of states, are provided.

UR - http://www.scopus.com/inward/record.url?scp=84927950196&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84927950196&partnerID=8YFLogxK

U2 - 10.1039/c5cp01121c

DO - 10.1039/c5cp01121c

M3 - Article

AN - SCOPUS:84927950196

VL - 17

SP - 11028

EP - 11035

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 16

ER -