Pd nanocatalysts engineering for direct oxidation methane-to-methanol with 99.7% selectivity

Peilin Deng, Yueshan Xu, Daoxiong Wu, Ying Liang, Xue Zhang, Zhitong Wang, Jing Li and Xinlong Tian ()
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Peilin Deng: Hainan University
Yueshan Xu: Hainan University
Daoxiong Wu: Hainan University
Ying Liang: Hainan University
Xue Zhang: Hainan University
Zhitong Wang: Hainan University
Jing Li: Hainan University
Xinlong Tian: Hainan University

Nature Communications, 2025, vol. 16, issue 1, 1-8

Abstract: Abstract Pd catalysts demonstrate remarkable activity and selectivity for the direct oxidation methane-to-methanol (DOMM) under mild conditions. However, understanding the structure–performance relationship is challenging because Pd catalysts used in existing studies have complex polycrystalline structures. In this work, well-defined Pd nanocrystals with controlled morphologies are synthesized and used as model systems to investigate the origins of the observed structure-activity differences. Our findings indicate that DOMM activity is primarily governed by crystal facet type rather than nanocrystal size. The lower d-band center of the Pd {111} facet weakens the adsorption strength of critical intermediates, including *O2 and *OH species, promoting H2O2 generation and CH3OH formation, respectively. Consequently, {111}-dominated octahedral Pd nanocrystals achieve an exceptional CH3OH yield of 201.8 mmol·gPd−1·h−1, three times higher than that of their {100}-dominated hexahedral counterparts. These results provide key insights into the structure-dependent behavior of Pd catalysts and pave the way for designing high-performance catalysts for DOMM.

Date: 2025
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DOI: 10.1038/s41467-025-63067-0

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