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Surface of High-Entropy perovskite catalyst La(CoCuFeAlCe)0.2O3 (100) : Experimental study of methanol steam reforming for hydrogen production and DFT mechanism research

Zhao, Tianyun ; Shen, Qiuwan LU ; Andersson, Martin LU orcid ; Li, Shian LU and Yuan, Jinliang LU (2025) In Applied Surface Science 684.
Abstract

High-entropy perovskite catalyst was synthesized and utilized for the first time in the MSR catalytic reaction. Among the HEPs, La(CoCuFeAlCe)0.2O3 exhibited excellent MSR activity and high selectivity. The mechanism of the MSR reaction on the catalyst (100) surface was studied by employing DFT. The results indicate that the surface of La(CoCuFeAlCe)0.2O3 catalyst has the lowest energy barrier, where the aldehyde hydrogenation reaction is the rate-determining step, explaining its high activity and selectivity. This research contributes additional evidence for the creation of high-entropy perovskite catalysts for MSR.

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author
; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
DFT calculations, High-entropy, Mechanistic analysis, Methanol steam reforming, Perovskite catalyst
in
Applied Surface Science
volume
684
article number
161917
publisher
Elsevier
external identifiers
  • scopus:85210541913
ISSN
0169-4332
DOI
10.1016/j.apsusc.2024.161917
language
English
LU publication?
yes
id
b2b4260c-9cac-468d-98cc-e04a9ffb9b72
date added to LUP
2025-02-18 14:04:40
date last changed
2025-04-04 15:27:36
@article{b2b4260c-9cac-468d-98cc-e04a9ffb9b72,
  abstract     = {{<p>High-entropy perovskite catalyst was synthesized and utilized for the first time in the MSR catalytic reaction. Among the HEPs, La(CoCuFeAlCe)<sub>0.2</sub>O<sub>3</sub> exhibited excellent MSR activity and high selectivity. The mechanism of the MSR reaction on the catalyst (100) surface was studied by employing DFT. The results indicate that the surface of La(CoCuFeAlCe)<sub>0.2</sub>O<sub>3</sub> catalyst has the lowest energy barrier, where the aldehyde hydrogenation reaction is the rate-determining step, explaining its high activity and selectivity. This research contributes additional evidence for the creation of high-entropy perovskite catalysts for MSR.</p>}},
  author       = {{Zhao, Tianyun and Shen, Qiuwan and Andersson, Martin and Li, Shian and Yuan, Jinliang}},
  issn         = {{0169-4332}},
  keywords     = {{DFT calculations; High-entropy; Mechanistic analysis; Methanol steam reforming; Perovskite catalyst}},
  language     = {{eng}},
  publisher    = {{Elsevier}},
  series       = {{Applied Surface Science}},
  title        = {{Surface of High-Entropy perovskite catalyst La(CoCuFeAlCe)<sub>0.2</sub>O<sub>3</sub> (100) : Experimental study of methanol steam reforming for hydrogen production and DFT mechanism research}},
  url          = {{http://dx.doi.org/10.1016/j.apsusc.2024.161917}},
  doi          = {{10.1016/j.apsusc.2024.161917}},
  volume       = {{684}},
  year         = {{2025}},
}