Theoretical study of adsorption and dehydrogenation of C2H4 on Cu(410)

Yangyunli Sun; Shuo Zhang; Wen Hua Zhang; Zhen Yu Li

doi:10.1063/1674-0068/31/cjcp1805120

Theoretical study of adsorption and dehydrogenation of C₂H₄ on Cu(410)

Yangyunli Sun, Shuo Zhang, Wen Hua Zhang^*, Zhen Yu Li

^*Corresponding author for this work

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

6 Citations (Scopus)

Abstract

Adsorption and dehydrogenation of ethylene on Cu(410) surface are investigated with first-principles calculations and micro-kinetics analysis. Ethylene dehydrogenation is found to start from the most stable π-bonded state instead of the previously proposed di-σ-bonded state. Our vibrational frequencies calculations verify the π-bonded adsorption at step sites at low coverage and low surface temperature and di-σ-bonded ethylene on C-C dimer (C₂H₄-CC) is proposed to be the species contributing to the vibrational peaks experimentally observed at high coverage at 193 K. The presence of C₂H₄-CC indicates that the dehydrogenation of ethylene on Cu(410) can proceed at temperature as low as 193 K.

Original language	English
Pages (from-to)	485-491
Number of pages	7
Journal	Chinese Journal of Chemical Physics
Volume	31
Issue number	4
DOIs	https://doi.org/10.1063/1674-0068/31/cjcp1805120
Publication status	Published - 1 Aug 2018

Access to Document

10.1063/1674-0068/31/cjcp1805120

Cite this

@article{4c9b9f3487e34d49b34d2674fc3431aa,

title = "Theoretical study of adsorption and dehydrogenation of C2H4 on Cu(410)",

abstract = "Adsorption and dehydrogenation of ethylene on Cu(410) surface are investigated with first-principles calculations and micro-kinetics analysis. Ethylene dehydrogenation is found to start from the most stable π-bonded state instead of the previously proposed di-σ-bonded state. Our vibrational frequencies calculations verify the π-bonded adsorption at step sites at low coverage and low surface temperature and di-σ-bonded ethylene on C-C dimer (C2H4-CC) is proposed to be the species contributing to the vibrational peaks experimentally observed at high coverage at 193 K. The presence of C2H4-CC indicates that the dehydrogenation of ethylene on Cu(410) can proceed at temperature as low as 193 K.",

keywords = "Catalysis, Dehydrogenation, Surface reaction",

author = "Yangyunli Sun and Shuo Zhang and Zhang, {Wen Hua} and Li, {Zhen Yu}",

note = "Publisher Copyright: {\textcopyright} 2018 Chinese Physical Society.",

year = "2018",

month = aug,

day = "1",

doi = "10.1063/1674-0068/31/cjcp1805120",

language = "English",

volume = "31",

pages = "485--491",

journal = "Chinese Journal of Chemical Physics",

issn = "1674-0068",

publisher = "American Institute of Physics",

number = "4",

}

TY - JOUR

T1 - Theoretical study of adsorption and dehydrogenation of C2H4 on Cu(410)

AU - Sun, Yangyunli

AU - Zhang, Shuo

AU - Zhang, Wen Hua

AU - Li, Zhen Yu

PY - 2018/8/1

Y1 - 2018/8/1

N2 - Adsorption and dehydrogenation of ethylene on Cu(410) surface are investigated with first-principles calculations and micro-kinetics analysis. Ethylene dehydrogenation is found to start from the most stable π-bonded state instead of the previously proposed di-σ-bonded state. Our vibrational frequencies calculations verify the π-bonded adsorption at step sites at low coverage and low surface temperature and di-σ-bonded ethylene on C-C dimer (C2H4-CC) is proposed to be the species contributing to the vibrational peaks experimentally observed at high coverage at 193 K. The presence of C2H4-CC indicates that the dehydrogenation of ethylene on Cu(410) can proceed at temperature as low as 193 K.

AB - Adsorption and dehydrogenation of ethylene on Cu(410) surface are investigated with first-principles calculations and micro-kinetics analysis. Ethylene dehydrogenation is found to start from the most stable π-bonded state instead of the previously proposed di-σ-bonded state. Our vibrational frequencies calculations verify the π-bonded adsorption at step sites at low coverage and low surface temperature and di-σ-bonded ethylene on C-C dimer (C2H4-CC) is proposed to be the species contributing to the vibrational peaks experimentally observed at high coverage at 193 K. The presence of C2H4-CC indicates that the dehydrogenation of ethylene on Cu(410) can proceed at temperature as low as 193 K.

KW - Catalysis

KW - Dehydrogenation

KW - Surface reaction

UR - http://www.scopus.com/inward/record.url?scp=85054091359&partnerID=8YFLogxK

U2 - 10.1063/1674-0068/31/cjcp1805120

DO - 10.1063/1674-0068/31/cjcp1805120

M3 - Article

SN - 1674-0068

VL - 31

SP - 485

EP - 491

JO - Chinese Journal of Chemical Physics

JF - Chinese Journal of Chemical Physics

IS - 4

ER -

Theoretical study of adsorption and dehydrogenation of C₂H₄ on Cu(410)

Abstract

Access to Document

Other files and links

Fingerprint

Cite this