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

Tianyun Zhao; Qiuwan Shen; Martin Andersson; Shian Li; Jinliang Yuan

doi:10.1016/j.apsusc.2024.161917

Surface of High-Entropy perovskite catalyst La(CoCuFeAlCe)_0.2O₃ (100): Experimental study of methanol steam reforming for hydrogen production and DFT mechanism research

Tianyun Zhao
, Qiuwan Shen^*
, Martin Andersson
, Shian Li
, Jinliang Yuan

^*Corresponding author for this work

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

10 Scopus citations

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.

Original language	English
Article number	161917
Journal	Applied Surface Science
Volume	684
DOIs	https://doi.org/10.1016/j.apsusc.2024.161917
State	Published - 1 Mar 2025
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2024 Elsevier B.V.

Keywords

DFT calculations
High-entropy
Mechanistic analysis
Methanol steam reforming
Perovskite catalyst

ASJC Scopus subject areas

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1016/j.apsusc.2024.161917

Cite this

@article{a5eaa2664dc9453f8c4356376ed7861e,

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

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.",

keywords = "DFT calculations, High-entropy, Mechanistic analysis, Methanol steam reforming, Perovskite catalyst",

author = "Tianyun Zhao and Qiuwan Shen and Martin Andersson and Shian Li and Jinliang Yuan",

note = "Publisher Copyright: {\textcopyright} 2024 Elsevier B.V.",

year = "2025",

month = mar,

day = "1",

doi = "10.1016/j.apsusc.2024.161917",

language = "English",

volume = "684",

journal = "Applied Surface Science",

issn = "0169-4332",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Surface of High-Entropy perovskite catalyst La(CoCuFeAlCe)0.2O3 (100)

T2 - Experimental study of methanol steam reforming for hydrogen production and DFT mechanism research

AU - Zhao, Tianyun

AU - Shen, Qiuwan

AU - Andersson, Martin

AU - Li, Shian

AU - Yuan, Jinliang

PY - 2025/3/1

Y1 - 2025/3/1

N2 - 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.

AB - 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.

KW - DFT calculations

KW - High-entropy

KW - Mechanistic analysis

KW - Methanol steam reforming

KW - Perovskite catalyst

UR - https://www.scopus.com/pages/publications/85210541913

U2 - 10.1016/j.apsusc.2024.161917

DO - 10.1016/j.apsusc.2024.161917

M3 - Article

AN - SCOPUS:85210541913

SN - 0169-4332

VL - 684

JO - Applied Surface Science

JF - Applied Surface Science

M1 - 161917

ER -