Enhancement C–H bond activation of methane via doping Pd, Pt, Rh and Ni on Cu(1 1 1) surface: A DFT study

Zhao Jiang; Zhiqiang Wu; Tao Fang; Chunhai Yi

doi:10.1016/j.cplett.2018.12.001

Enhancement C–H bond activation of methane via doping Pd, Pt, Rh and Ni on Cu(1 1 1) surface: A DFT study

化学工程与技术学院

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摘要

Density functional theory (DFT) calculations have been employed to study the adsorption and dehydrogenation mechanism of CH_x (x = 1–4) on the non-doped Cu(1 1 1) and M-Cu(1 1 1) surfaces (M = Pd, Pt, Rh and Ni). The adsorption intensity of CH₂, CH and C species were higher on M-Cu(1 1 1) surface than non-doped Cu(1 1 1) surface. The minimum energy paths for CH₄ sequential dehydrogenation were also studied, suggesting that CH₄ desorption was more favorable than the dissociation due to the weakly physical adsorption. Interestingly, it was found that CH_x dissociation was promoted in different degree on the M-Cu(1 1 1) surface both kinetically and thermodynamically, with the trend of Rh > Ni > Pt > Pd.

源语言	英语
页（从-至）	323-329
页数	7
期刊	Chemical Physics Letters
卷	715
DOI	https://doi.org/10.1016/j.cplett.2018.12.001
出版状态	已出版 - 1月 2019

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10.1016/j.cplett.2018.12.001

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title = "Enhancement C{\textendash}H bond activation of methane via doping Pd, Pt, Rh and Ni on Cu(1 1 1) surface: A DFT study",

abstract = "Density functional theory (DFT) calculations have been employed to study the adsorption and dehydrogenation mechanism of CHx (x = 1{\textendash}4) on the non-doped Cu(1 1 1) and M-Cu(1 1 1) surfaces (M = Pd, Pt, Rh and Ni). The adsorption intensity of CH2, CH and C species were higher on M-Cu(1 1 1) surface than non-doped Cu(1 1 1) surface. The minimum energy paths for CH4 sequential dehydrogenation were also studied, suggesting that CH4 desorption was more favorable than the dissociation due to the weakly physical adsorption. Interestingly, it was found that CHx dissociation was promoted in different degree on the M-Cu(1 1 1) surface both kinetically and thermodynamically, with the trend of Rh > Ni > Pt > Pd.",

keywords = "CH dehydrogenation, Cu(1 1 1) surfaces, DFT, Doping",

author = "Zhao Jiang and Zhiqiang Wu and Tao Fang and Chunhai Yi",

note = "Publisher Copyright: {\textcopyright} 2018 Elsevier B.V.",

year = "2019",

month = jan,

doi = "10.1016/j.cplett.2018.12.001",

language = "英语",

volume = "715",

pages = "323--329",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Enhancement C–H bond activation of methane via doping Pd, Pt, Rh and Ni on Cu(1 1 1) surface

T2 - A DFT study

AU - Jiang, Zhao

AU - Wu, Zhiqiang

AU - Fang, Tao

AU - Yi, Chunhai

PY - 2019/1

Y1 - 2019/1

N2 - Density functional theory (DFT) calculations have been employed to study the adsorption and dehydrogenation mechanism of CHx (x = 1–4) on the non-doped Cu(1 1 1) and M-Cu(1 1 1) surfaces (M = Pd, Pt, Rh and Ni). The adsorption intensity of CH2, CH and C species were higher on M-Cu(1 1 1) surface than non-doped Cu(1 1 1) surface. The minimum energy paths for CH4 sequential dehydrogenation were also studied, suggesting that CH4 desorption was more favorable than the dissociation due to the weakly physical adsorption. Interestingly, it was found that CHx dissociation was promoted in different degree on the M-Cu(1 1 1) surface both kinetically and thermodynamically, with the trend of Rh > Ni > Pt > Pd.

AB - Density functional theory (DFT) calculations have been employed to study the adsorption and dehydrogenation mechanism of CHx (x = 1–4) on the non-doped Cu(1 1 1) and M-Cu(1 1 1) surfaces (M = Pd, Pt, Rh and Ni). The adsorption intensity of CH2, CH and C species were higher on M-Cu(1 1 1) surface than non-doped Cu(1 1 1) surface. The minimum energy paths for CH4 sequential dehydrogenation were also studied, suggesting that CH4 desorption was more favorable than the dissociation due to the weakly physical adsorption. Interestingly, it was found that CHx dissociation was promoted in different degree on the M-Cu(1 1 1) surface both kinetically and thermodynamically, with the trend of Rh > Ni > Pt > Pd.

KW - CH dehydrogenation

KW - Cu(1 1 1) surfaces

KW - DFT

KW - Doping

UR - https://www.scopus.com/pages/publications/85058040788

U2 - 10.1016/j.cplett.2018.12.001

DO - 10.1016/j.cplett.2018.12.001

M3 - 文章

AN - SCOPUS:85058040788

SN - 0009-2614

VL - 715

SP - 323

EP - 329

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Enhancement C–H bond activation of methane via doping Pd, Pt, Rh and Ni on Cu(1 1 1) surface: A DFT study

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Enhancement C–H bond activation of methane via doping Pd, Pt, Rh and Ni on Cu(1 1 1) surface: A DFT study