Engineering PdAu/CeO2 Alloy/Oxide Interfaces for Selective Methane‐to‐Methanol Conversion with Water

Fernández‐Villanueva, Estefanía; Ramírez, Pedro J.; Lustemberg, Pablo G.; Pérez, Rubén; Ganduglia‐Pirovano, M. Verónica; Rodriguez, José Antonio

doi:10.1002/anie.202505716

Engineering PdAu/CeO₂ Alloy/Oxide Interfaces for Selective Methane‐to‐Methanol Conversion with Water

Journal Article · Thu Jul 24 00:00:00 EDT 2025 · Angewandte Chemie (International Edition)

DOI:https://doi.org/10.1002/anie.202505716· OSTI ID:2583722

^[1]; ^[2]; ^[3]; ^[4]; ^[3]; ^[5]

Polytechnic Univ. of Valencia (UPV) (Spain); Instituto de Catálisis y Petroleoquímica (ICP‐CSIC), Madrid (Spain); Autonomous Univ. of Madrid (Spain)
Universidad Central de Venezuela (Venezuela); Zoneca-CENEX, Monterrey (Mexico)
Instituto de Catálisis y Petroleoquímica (ICP‐CSIC), Madrid (Spain)
Autonomous Univ. of Madrid (Spain)
Brookhaven National Laboratory (BNL), Upton, NY (United States)

The direct conversion of methane-to-methanol remains a critical challenge in methane valorization. In this study, we unveil the crucial role of PdAu/CeO₂ catalysts in enabling selective methane transformation under mild conditions, using only water as the sole oxidant. Through a combination of experimental techniques, including XPS and catalytic testing, alongside density functional theory (DFT) calculations, we demonstrate that a Pd_0.3Au_0.7/CeO₂ catalyst, which predominantly exposes isolated Pd atoms, achieves remarkable methanol selectivity (∼80%) at 500 K with a 1:1 methane-to-water ratio. While Pd/CeO₂ efficiently activates methane, its tendency for overreaction leads to complete methanol decomposition, thereby limiting selectivity. Alloying Pd with Au on ceria mitigates this over-reactivity, preventing methanol degradation while maintaining sufficient catalytic activity. The PdAu/CeO₂ composite exhibits a synergistic effect: Pd in contact with the ceria support facilitates methane activation and water dissociation, while Au fine-tunes reactivity to promote methanol formation. DFT calculations confirm that isolated Pd sites at the PdAu/CeO₂ interface play a key role in balancing activity and selectivity. This work underscores the importance of alloy/oxide interfaces in controlling selective methane conversion with water and offers valuable insights for designing highly efficient catalysts for methanol synthesis.

View Accepted Manuscript (DOE)

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); Spanish Ministry of Science and Innovation

Grant/Contract Number:: SC0012704

OSTI ID:: 2583722

Report Number(s):: BNL--228540-2025-JAAM

Journal Information:: Angewandte Chemie (International Edition), Journal Name: Angewandte Chemie (International Edition) Journal Issue: 36 Vol. 64; ISSN 1521-3773; ISSN 1433-7851

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Alloy–oxide interface
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DFT calculations
Gold Palladium alloy
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Methane-to-methanol conversion
Methanol
PdAu/CeO2 catalyst
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Engineering PdAu/CeO2 Alloy/Oxide Interfaces for Selective Methane‐to‐Methanol Conversion with Water

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Engineering PdAu/CeO₂ Alloy/Oxide Interfaces for Selective Methane‐to‐Methanol Conversion with Water