Nature of metal-support interaction for metal catalysts on oxide supports

• Published in: Science (American Association for the Advancement of Science) Vol. 386; no. 6724; pp. 915 - 920
• Main Authors: Wang, Tairan, Hu, Jianyu, Ouyang, Runhai, Wang, Yutao, Huang, Yi, Hu, Sulei, Li, Wei-Xue
• Format: Journal Article
• Language: English
• Published: United States The American Association for the Advancement of Science 22.11.2024
• Subjects: Adhesive strength; Catalysts; Encapsulation; Machine learning; Metal oxides; Metals; Molecular dynamics; Nanoparticles; Transition metals
• ISSN: 0036-8075; 1095-9203; 1095-9203
• DOI: 10.1126/science.adp6034

The metal-support interaction is one of the most important pillars in heterogeneous catalysis, but developing a fundamental theory has been challenging because of the intricate interfaces. Based on experimental ‎data, interpretable machine learning, theoretical derivation, and first-principles simulations, we established a ‎general theory of metal-oxide interactions grounded in ‎metal-metal and metal-oxygen interactions. The theory applies to metal nanoparticles and atoms on oxide supports and oxide films on metal supports. We found that for late-transition metal catalysts, metal-metal interactions dominated the oxide support effects and suboxide encapsulation over metal nanoparticles. A principle of strong metal-metal interactions for encapsulation occurrence is formulated and substantiated by extensive ‎experiments including 10 metals and 16 ‎oxides. The valuable insights revealed on (strong) metal-support interaction advance the interfacial design of supported metal catalysts. A general theory of metal-oxide interactions shows that for late-transition metal catalysts, metal-metal interactions dominate oxide support effects and suboxide encapsulation over metal nanoparticles. Wang et al . performed machine learning on experimental studies of metal nanoparticle adhesion to metal oxides, as well theoretical energetics calculations and molecular dynamics simulations. The key descriptors were the oxophilicity of the supported metal element and the affinity of the supported metal element to the metal element of the oxide support. The authors also showed that strong metal-metal interactions can predict the encapsulation of metal nanoparticles by the oxide support. —Phil Szuromi