Quantum chemical molecular dynamical investigation of alkyl nitrite photo-dissociated on copper surfaces

Xiaojing Wang; Wei Wang; Peilin Han; Momoji Kubo; Akira Miyamoto

doi:10.1016/j.apsusc.2008.05.229

Quantum chemical molecular dynamical investigation of alkyl nitrite photo-dissociated on copper surfaces

Xiaojing Wang, Wei Wang, Peilin Han, Momoji Kubo, Akira Miyamoto

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

2 Citations (Scopus)

Abstract

An accelerated quantum chemical molecular dynamical code "Colors-Excite" was used to investigate the photolysis of alkyl nitrites series, RONO (R{double bond, long}CH ₃ and C(CH ₃ ) ₃ ) on copper surfaces. Our calculations showed that the photo-dissociated processes are associated with the alkyl substituents of RONO when adsorbed on copper surfaces. For R{double bond, long}CH ₃ , a two-step photolysis reaction occurred, yielding diverse intermediate products including RO radical, NO, and HNO, consistent with those reported in gas phase. While for R{double bond, long}C(CH ₃ ) ₃ , only one-step photolysis reaction occurred and gave intermediate products of RO radical and NO. Consequently, pure RO species were achieved to adsorb on metal surfaces by removing the NO species in photolysis reaction. The detailed photo-dissociated behaviors of RONO on copper surfaces with different alkyl substituents which are uncovered by the present simulation can be extended to explain the diverse dissociative mechanism experimentally observed. The quantum chemical molecular dynamical code "Colors-Excite" is proved to be highly applicable to the photo-dissociations on metal surfaces.

Original language	English
Pages (from-to)	6991-6999
Number of pages	9
Journal	Applied Surface Science
Volume	254
Issue number	21
DOIs	https://doi.org/10.1016/j.apsusc.2008.05.229
Publication status	Published - 2008 Aug 30

Keywords

Alkyl nitrites
Colors-Excite
Copper surface
Photolysis
Quantum chemical molecular dynamics

ASJC Scopus subject areas

Chemistry(all)
Condensed Matter Physics
Physics and Astronomy(all)
Surfaces and Interfaces
Surfaces, Coatings and Films

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10.1016/j.apsusc.2008.05.229

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title = "Quantum chemical molecular dynamical investigation of alkyl nitrite photo-dissociated on copper surfaces",

abstract = " An accelerated quantum chemical molecular dynamical code {"}Colors-Excite{"} was used to investigate the photolysis of alkyl nitrites series, RONO (R{double bond, long}CH 3 and C(CH 3 ) 3 ) on copper surfaces. Our calculations showed that the photo-dissociated processes are associated with the alkyl substituents of RONO when adsorbed on copper surfaces. For R{double bond, long}CH 3 , a two-step photolysis reaction occurred, yielding diverse intermediate products including RO radical, NO, and HNO, consistent with those reported in gas phase. While for R{double bond, long}C(CH 3 ) 3 , only one-step photolysis reaction occurred and gave intermediate products of RO radical and NO. Consequently, pure RO species were achieved to adsorb on metal surfaces by removing the NO species in photolysis reaction. The detailed photo-dissociated behaviors of RONO on copper surfaces with different alkyl substituents which are uncovered by the present simulation can be extended to explain the diverse dissociative mechanism experimentally observed. The quantum chemical molecular dynamical code {"}Colors-Excite{"} is proved to be highly applicable to the photo-dissociations on metal surfaces.",

keywords = "Alkyl nitrites, Colors-Excite, Copper surface, Photolysis, Quantum chemical molecular dynamics",

author = "Xiaojing Wang and Wei Wang and Peilin Han and Momoji Kubo and Akira Miyamoto",

year = "2008",

month = aug,

day = "30",

doi = "10.1016/j.apsusc.2008.05.229",

language = "English",

volume = "254",

pages = "6991--6999",

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T1 - Quantum chemical molecular dynamical investigation of alkyl nitrite photo-dissociated on copper surfaces

AU - Wang, Xiaojing

AU - Wang, Wei

AU - Han, Peilin

AU - Kubo, Momoji

AU - Miyamoto, Akira

PY - 2008/8/30

Y1 - 2008/8/30

N2 - An accelerated quantum chemical molecular dynamical code "Colors-Excite" was used to investigate the photolysis of alkyl nitrites series, RONO (R{double bond, long}CH 3 and C(CH 3 ) 3 ) on copper surfaces. Our calculations showed that the photo-dissociated processes are associated with the alkyl substituents of RONO when adsorbed on copper surfaces. For R{double bond, long}CH 3 , a two-step photolysis reaction occurred, yielding diverse intermediate products including RO radical, NO, and HNO, consistent with those reported in gas phase. While for R{double bond, long}C(CH 3 ) 3 , only one-step photolysis reaction occurred and gave intermediate products of RO radical and NO. Consequently, pure RO species were achieved to adsorb on metal surfaces by removing the NO species in photolysis reaction. The detailed photo-dissociated behaviors of RONO on copper surfaces with different alkyl substituents which are uncovered by the present simulation can be extended to explain the diverse dissociative mechanism experimentally observed. The quantum chemical molecular dynamical code "Colors-Excite" is proved to be highly applicable to the photo-dissociations on metal surfaces.

AB - An accelerated quantum chemical molecular dynamical code "Colors-Excite" was used to investigate the photolysis of alkyl nitrites series, RONO (R{double bond, long}CH 3 and C(CH 3 ) 3 ) on copper surfaces. Our calculations showed that the photo-dissociated processes are associated with the alkyl substituents of RONO when adsorbed on copper surfaces. For R{double bond, long}CH 3 , a two-step photolysis reaction occurred, yielding diverse intermediate products including RO radical, NO, and HNO, consistent with those reported in gas phase. While for R{double bond, long}C(CH 3 ) 3 , only one-step photolysis reaction occurred and gave intermediate products of RO radical and NO. Consequently, pure RO species were achieved to adsorb on metal surfaces by removing the NO species in photolysis reaction. The detailed photo-dissociated behaviors of RONO on copper surfaces with different alkyl substituents which are uncovered by the present simulation can be extended to explain the diverse dissociative mechanism experimentally observed. The quantum chemical molecular dynamical code "Colors-Excite" is proved to be highly applicable to the photo-dissociations on metal surfaces.

KW - Alkyl nitrites

KW - Colors-Excite

KW - Copper surface

KW - Photolysis

KW - Quantum chemical molecular dynamics

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JO - Applied Surface Science

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Quantum chemical molecular dynamical investigation of alkyl nitrite photo-dissociated on copper surfaces

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