探索钙钛矿LaBO3 （B = Co, Fe, Cu, Al）作为甲醇蒸汽重整高效耐用产氢催化剂的潜力：实验和DFT研究

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2024-11-28 DOI:10.1016/j.cplett.2024.141778

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

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引用次数: 0

摘要

采用LaBO3 （B = Co, Fe, Cu, Al）钙钛矿催化剂进行甲醇蒸汽重整（MSR）。结果表明，LaCoO3的甲醇转化率为100%，产氢率为7.86 mol/min/gcat，在600℃条件下稳定性可达40 h以上。理论计算表明，ch30脱氢成CH2O（一个速率决定过程）发生时，甲醇不会分解成甲烷和焦炭，从而保证了其持久的稳定性。实验结果与理论预测的融合强调了LaCoO3作为一种卓越的钙钛矿催化剂的实力及其在甲醇制氢领域的广泛可能性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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

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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

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.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.