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

^*此作品的通信作者

National Taiwan Normal University
Chang Gung Memorial Hospital
National Applied Research Laboratories Taiwan
Chung Yuan Christian University
Tunghai University
Chinese Culture University

研究成果: 期刊稿件 › 文章 › 同行評審

17 引文斯高帕斯（Scopus）

摘要

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.

原文	英語
頁（從 - 到）	3311-3314
頁數	4
期刊	Computational Materials Science
卷	50
發行號	12
DOIs	https://doi.org/10.1016/j.commatsci.2011.06.021
出版狀態	已出版 - 12 2011
對外發佈	是

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10.1016/j.commatsci.2011.06.021

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@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.",

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}

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 - https://www.scopus.com/pages/publications/80052028272

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

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