Adsorption and dissociation of N2O molecule on Fe(1 1 1) surface: A DFT study

Shiuan Yau Wu; Chia Hao Su; Jee Gong Chang; Hsin Tsung Chen; Chia Hung Hou; Hui Lung Chen

doi:10.1016/j.commatsci.2011.06.021

Adsorption and dissociation of N₂O molecule on Fe(1 1 1) surface: A DFT study

Shiuan Yau Wu, Chia Hao Su^*, Jee Gong Chang, Hsin Tsung Chen, Chia Hung Hou, Hui Lung Chen

^*Corresponding author for this work

Research output: Contribution to journal › Journal Article › peer-review

17 Scopus citations

Abstract

We have used spin-polarized density functional theory to investigate the adsorption and dissociation of N₂O molecule on Fe(1 1 1) surface. Several adsorption geometries and sites were examined in detail. In our computational results, the Fe-N₂O-η²-[N _t(1,2), O_t(1)] exhibited the greatest adsorption energy, 1.16 eV, on Fe(1 1 1) surface, whereas the other binding modes still have effective adsorption and dissociation behaviors. For the N₂O dissociation mechanisms, our calculated results indicate that the most favorable pathway is the production of N₂ + O fragments on the Fe(1 1 1) surface. Formation of NO + N is also possible, although this pathway involves a higher energy barrier.

Original language	English
Pages (from-to)	3311-3314
Number of pages	4
Journal	Computational Materials Science
Volume	50
Issue number	12
DOIs	https://doi.org/10.1016/j.commatsci.2011.06.021
State	Published - 12 2011
Externally published	Yes

Keywords

Adsorption
DFT
Dissociation
Fe(1 1 1) surface
NO

Access to Document

10.1016/j.commatsci.2011.06.021

Cite this

@article{78e16eacf0804d23884f82886cbd2725,

title = "Adsorption and dissociation of N2O molecule on Fe(1 1 1) surface: A DFT study",

abstract = "We have used spin-polarized density functional theory to investigate the adsorption and dissociation of N2O molecule on Fe(1 1 1) surface. Several adsorption geometries and sites were examined in detail. In our computational results, the Fe-N2O-η2-[N t(1,2), Ot(1)] exhibited the greatest adsorption energy, 1.16 eV, on Fe(1 1 1) surface, whereas the other binding modes still have effective adsorption and dissociation behaviors. For the N2O dissociation mechanisms, our calculated results indicate that the most favorable pathway is the production of N2 + O fragments on the Fe(1 1 1) surface. Formation of NO + N is also possible, although this pathway involves a higher energy barrier.",

keywords = "Adsorption, DFT, Dissociation, Fe(1 1 1) surface, NO",

author = "Wu, {Shiuan Yau} and Su, {Chia Hao} and Chang, {Jee Gong} and Chen, {Hsin Tsung} and Hou, {Chia Hung} and Chen, {Hui Lung}",

year = "2011",

month = dec,

doi = "10.1016/j.commatsci.2011.06.021",

language = "英语",

volume = "50",

pages = "3311--3314",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier B.V.",

number = "12",

}

TY - JOUR

T1 - Adsorption and dissociation of N2O molecule on Fe(1 1 1) surface

T2 - A DFT study

AU - Wu, Shiuan Yau

AU - Su, Chia Hao

AU - Chang, Jee Gong

AU - Chen, Hsin Tsung

AU - Hou, Chia Hung

AU - Chen, Hui Lung

PY - 2011/12

Y1 - 2011/12

N2 - We have used spin-polarized density functional theory to investigate the adsorption and dissociation of N2O molecule on Fe(1 1 1) surface. Several adsorption geometries and sites were examined in detail. In our computational results, the Fe-N2O-η2-[N t(1,2), Ot(1)] exhibited the greatest adsorption energy, 1.16 eV, on Fe(1 1 1) surface, whereas the other binding modes still have effective adsorption and dissociation behaviors. For the N2O dissociation mechanisms, our calculated results indicate that the most favorable pathway is the production of N2 + O fragments on the Fe(1 1 1) surface. Formation of NO + N is also possible, although this pathway involves a higher energy barrier.

AB - We have used spin-polarized density functional theory to investigate the adsorption and dissociation of N2O molecule on Fe(1 1 1) surface. Several adsorption geometries and sites were examined in detail. In our computational results, the Fe-N2O-η2-[N t(1,2), Ot(1)] exhibited the greatest adsorption energy, 1.16 eV, on Fe(1 1 1) surface, whereas the other binding modes still have effective adsorption and dissociation behaviors. For the N2O dissociation mechanisms, our calculated results indicate that the most favorable pathway is the production of N2 + O fragments on the Fe(1 1 1) surface. Formation of NO + N is also possible, although this pathway involves a higher energy barrier.

KW - Adsorption

KW - DFT

KW - Dissociation

KW - Fe(1 1 1) surface

KW - NO

UR - http://www.scopus.com/inward/record.url?scp=80052028272&partnerID=8YFLogxK

U2 - 10.1016/j.commatsci.2011.06.021

DO - 10.1016/j.commatsci.2011.06.021

M3 - 文章

AN - SCOPUS:80052028272

SN - 0927-0256

VL - 50

SP - 3311

EP - 3314

JO - Computational Materials Science

JF - Computational Materials Science

IS - 12

ER -

Adsorption and dissociation of N₂O molecule on Fe(1 1 1) surface: A DFT study

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this