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

• 成果类型: Article
• 署名作者: Wang, Tairan; Hu, Jianyu; Ouyang, Runhai; Wang, Yutao; Huang, Yi; Hu, Sulei; Li, Wei-Xue
• 署名单位: Chinese Academy of Sciences; University of Science & Technology of China, CAS; Chinese Academy of Sciences; University of Science & Technology of China, CAS; Shanghai University; Chinese Academy of Sciences; University of Science & Technology of China, CAS; Chinese Academy of Sciences; University of Science & Technology of China, CAS; Hefei National Laboratory; King Abdullah University of Science & Technology
• 刊物名称: SCIENCE
• ISSN/ISSBN: 0036-8315
• DOI: 10.1126/science.adp6034
• 发表日期: 2024-11-22
• 页码: 915-920
• 关键词: density-functional theory; co oxidation; interfacial energies; chemical interaction; model predictions; liquid-metals; iron-oxide; wettability; nanoparticles; adhesion

摘要

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.