Design of bimetallic Rh-M catalysts for N2O decomposition: From DFT calculation to experimental study

Hao Chen; Qinghua Lu; Chunhai Yi; Bolun Yang; Suitao Qi

doi:10.1016/j.mcat.2017.12.008

Design of bimetallic Rh-M catalysts for N₂O decomposition: From DFT calculation to experimental study

Hao Chen
, Qinghua Lu
, Chunhai Yi
, Bolun Yang
, Suitao Qi

School of Chemical Engineering and Technology

Xi'an Jiaotong University

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

21 Scopus citations

Abstract

To understand the second doped metal influence on catalytic activity for N₂O decomposition, the mechanisms of N₂O decomposition over Rh-M(M = Co, Ni and Cu) bimetallic catalysts were investigated by density functional theory (DFT). Co doped into Rh catalyst can increase the activity for N₂O decomposition due to the decrease of the activation energy of rate-determining step while Ni and Cu present contrary performance. A series of corresponding RhM catalysts supported on SBA-15 was prepared and applied in N₂O catalytic decomposition. The catalytic activity trend of Rh-M catalysts for N₂O decomposition is determined as Rh₇Co₁/SBA-15 > Rh/SBA-15 > Rh₇Ni₁/SBA-15 > Rh₇Cu₁/SBA-15, which is in consistency with the corresponding DFT calculation results.

Original language	English
Pages (from-to)	1-9
Number of pages	9
Journal	Molecular Catalysis
Volume	446
DOIs	https://doi.org/10.1016/j.mcat.2017.12.008
State	Published - Feb 2018

Keywords

Catalytic activity
Density functional theory (DFT)
Directly catalytic decomposition
NO

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10.1016/j.mcat.2017.12.008

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title = "Design of bimetallic Rh-M catalysts for N2O decomposition: From DFT calculation to experimental study",

abstract = "To understand the second doped metal influence on catalytic activity for N2O decomposition, the mechanisms of N2O decomposition over Rh-M(M = Co, Ni and Cu) bimetallic catalysts were investigated by density functional theory (DFT). Co doped into Rh catalyst can increase the activity for N2O decomposition due to the decrease of the activation energy of rate-determining step while Ni and Cu present contrary performance. A series of corresponding RhM catalysts supported on SBA-15 was prepared and applied in N2O catalytic decomposition. The catalytic activity trend of Rh-M catalysts for N2O decomposition is determined as Rh7Co1/SBA-15 > Rh/SBA-15 > Rh7Ni1/SBA-15 > Rh7Cu1/SBA-15, which is in consistency with the corresponding DFT calculation results.",

keywords = "Catalytic activity, Density functional theory (DFT), Directly catalytic decomposition, NO",

author = "Hao Chen and Qinghua Lu and Chunhai Yi and Bolun Yang and Suitao Qi",

note = "Publisher Copyright: {\textcopyright} 2017 Elsevier B.V.",

year = "2018",

month = feb,

doi = "10.1016/j.mcat.2017.12.008",

language = "英语",

volume = "446",

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journal = "Molecular Catalysis",

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TY - JOUR

T1 - Design of bimetallic Rh-M catalysts for N2O decomposition

T2 - From DFT calculation to experimental study

AU - Chen, Hao

AU - Lu, Qinghua

AU - Yi, Chunhai

AU - Yang, Bolun

AU - Qi, Suitao

PY - 2018/2

Y1 - 2018/2

N2 - To understand the second doped metal influence on catalytic activity for N2O decomposition, the mechanisms of N2O decomposition over Rh-M(M = Co, Ni and Cu) bimetallic catalysts were investigated by density functional theory (DFT). Co doped into Rh catalyst can increase the activity for N2O decomposition due to the decrease of the activation energy of rate-determining step while Ni and Cu present contrary performance. A series of corresponding RhM catalysts supported on SBA-15 was prepared and applied in N2O catalytic decomposition. The catalytic activity trend of Rh-M catalysts for N2O decomposition is determined as Rh7Co1/SBA-15 > Rh/SBA-15 > Rh7Ni1/SBA-15 > Rh7Cu1/SBA-15, which is in consistency with the corresponding DFT calculation results.

AB - To understand the second doped metal influence on catalytic activity for N2O decomposition, the mechanisms of N2O decomposition over Rh-M(M = Co, Ni and Cu) bimetallic catalysts were investigated by density functional theory (DFT). Co doped into Rh catalyst can increase the activity for N2O decomposition due to the decrease of the activation energy of rate-determining step while Ni and Cu present contrary performance. A series of corresponding RhM catalysts supported on SBA-15 was prepared and applied in N2O catalytic decomposition. The catalytic activity trend of Rh-M catalysts for N2O decomposition is determined as Rh7Co1/SBA-15 > Rh/SBA-15 > Rh7Ni1/SBA-15 > Rh7Cu1/SBA-15, which is in consistency with the corresponding DFT calculation results.

KW - Catalytic activity

KW - Density functional theory (DFT)

KW - Directly catalytic decomposition

KW - NO

UR - https://www.scopus.com/pages/publications/85041909127

U2 - 10.1016/j.mcat.2017.12.008

DO - 10.1016/j.mcat.2017.12.008

M3 - 文章

AN - SCOPUS:85041909127

SN - 2468-8231

VL - 446

SP - 1

EP - 9

JO - Molecular Catalysis

JF - Molecular Catalysis

ER -

Design of bimetallic Rh-M catalysts for N₂O decomposition: From DFT calculation to experimental study

Abstract

Keywords

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