Exploring the potential of perovskite LaBO3 (B = Co, Fe, Cu, Al) as an efficient and durable hydrogen production catalyst for methanol steam reforming: Experimental and DFT studies

Tianyun Zhao; Qiuwan Shen; Gaokui Chen; Xin Zhang; Martin Andersson; Shian Li

doi:10.1016/j.cplett.2024.141778

Exploring the potential of perovskite LaBO₃ (B = Co, Fe, Cu, Al) as an efficient and durable hydrogen production catalyst for methanol steam reforming: Experimental and DFT studies

Tianyun Zhao
, Qiuwan Shen^*
, Gaokui Chen
, Xin Zhang
, Martin Andersson
, Shian Li

^*Corresponding author for this work

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

8 Scopus citations

Abstract

In this study, LaBO₃ (B = Co, Fe, Cu, Al) perovskite catalysts were introduced for Methanol Steam Reforming (MSR). Results showed that LaCoO₃ displayed a 100 % methanol conversion efficiency and a notable hydrogen production rate of 7.86 mol/min/g_cat, maintaining stability for more than 40 h at 600 °C. Theoretical computations indicate that the CH₃O dehydrogenation to CH₂O (a rate-determining process) occurs without methanol breaking down into methane and coke, thus ensuring its long-lasting stability. The fusion of experimental findings with theoretical forecasts underscores the prowess of LaCoO₃ as a remarkable perovskite catalyst and its extensive possibilities in the realm of methanol hydrogen generation.

Original language	English
Article number	141778
Journal	Chemical Physics Letters
Volume	860
DOIs	https://doi.org/10.1016/j.cplett.2024.141778
State	Published - Feb 2025
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2024 Elsevier B.V.

UN SDGs

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

SDG 7 Affordable and Clean Energy

Keywords

DFT calculation
Hydrogen energy
Mechanism analysis
Methanol steam reforming
Perovskite catalyst

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/j.cplett.2024.141778

Cite this

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title = "Exploring the potential of perovskite LaBO3 (B = Co, Fe, Cu, Al) as an efficient and durable hydrogen production catalyst for methanol steam reforming: Experimental and DFT studies",

abstract = "In this study, LaBO3 (B = Co, Fe, Cu, Al) perovskite catalysts were introduced for Methanol Steam Reforming (MSR). Results showed that LaCoO3 displayed a 100 \% methanol conversion efficiency and a notable hydrogen production rate of 7.86 mol/min/gcat, maintaining stability for more than 40 h at 600 °C. Theoretical computations indicate that the CH3O dehydrogenation to CH2O (a rate-determining process) occurs without methanol breaking down into methane and coke, thus ensuring its long-lasting stability. The fusion of experimental findings with theoretical forecasts underscores the prowess of LaCoO3 as a remarkable perovskite catalyst and its extensive possibilities in the realm of methanol hydrogen generation.",

keywords = "DFT calculation, Hydrogen energy, Mechanism analysis, Methanol steam reforming, Perovskite catalyst",

author = "Tianyun Zhao and Qiuwan Shen and Gaokui Chen and Xin Zhang and Martin Andersson and Shian Li",

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

year = "2025",

month = feb,

doi = "10.1016/j.cplett.2024.141778",

language = "English",

volume = "860",

journal = "Chemical Physics Letters",

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}

TY - JOUR

T1 - Exploring the potential of perovskite LaBO3 (B = Co, Fe, Cu, Al) as an efficient and durable hydrogen production catalyst for methanol steam reforming

T2 - Experimental and DFT studies

AU - Zhao, Tianyun

AU - Shen, Qiuwan

AU - Chen, Gaokui

AU - Zhang, Xin

AU - Andersson, Martin

AU - Li, Shian

PY - 2025/2

Y1 - 2025/2

N2 - In this study, LaBO3 (B = Co, Fe, Cu, Al) perovskite catalysts were introduced for Methanol Steam Reforming (MSR). Results showed that LaCoO3 displayed a 100 % methanol conversion efficiency and a notable hydrogen production rate of 7.86 mol/min/gcat, maintaining stability for more than 40 h at 600 °C. Theoretical computations indicate that the CH3O dehydrogenation to CH2O (a rate-determining process) occurs without methanol breaking down into methane and coke, thus ensuring its long-lasting stability. The fusion of experimental findings with theoretical forecasts underscores the prowess of LaCoO3 as a remarkable perovskite catalyst and its extensive possibilities in the realm of methanol hydrogen generation.

AB - In this study, LaBO3 (B = Co, Fe, Cu, Al) perovskite catalysts were introduced for Methanol Steam Reforming (MSR). Results showed that LaCoO3 displayed a 100 % methanol conversion efficiency and a notable hydrogen production rate of 7.86 mol/min/gcat, maintaining stability for more than 40 h at 600 °C. Theoretical computations indicate that the CH3O dehydrogenation to CH2O (a rate-determining process) occurs without methanol breaking down into methane and coke, thus ensuring its long-lasting stability. The fusion of experimental findings with theoretical forecasts underscores the prowess of LaCoO3 as a remarkable perovskite catalyst and its extensive possibilities in the realm of methanol hydrogen generation.

KW - DFT calculation

KW - Hydrogen energy

KW - Mechanism analysis

KW - Methanol steam reforming

KW - Perovskite catalyst

UR - https://www.scopus.com/pages/publications/85210399209

U2 - 10.1016/j.cplett.2024.141778

DO - 10.1016/j.cplett.2024.141778

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SN - 0009-2614

VL - 860

JO - Chemical Physics Letters

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