Structural stability of AgCu bimetallic nanoparticles and their application as a catalyst: A DFT study

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• 作者：Kihyun Shin ; Da Hye Kim ; Sang Chul Yeo ; Hyuck Mo Lee ; ^{hmlee@kaist.ac.kr}
• 关键词：Oxygen reduction reaction ; AgCu bimetallic nanoparticle ; Density functional theory ; Structural stability
• 刊名：Catalysis Today
• 出版年：2012
• 期刊代码：13_09205861
• 类别：ce
• 出版时间：20 May, 2012
• 卷：185
• 期：1
• 页码：94-98
• 文件大小：598 K

摘要

Density functional theory (DFT) calculations confirm the structural stability of isomers for 13-atom Ag, Cu, and AgCu nanoparticles. Ag₁₃ and Cu₁₃ nanoparticles have a different stable structure because of the quantum effect and differences in surface energy. We systematically studied the oxygen reduction reaction (ORR) of Ag₁₃, Cu₁₃, Ag₁₂Cu₁ (core-shell) and Ag₁₂Cu₁ (alloy) nanoparticles by investigating the adsorption property of O₂ and the transition state calculations of O₂ dissociation, which determine the ORR rate. An Ag alloy with Cu has the high adsorption energy and a low energy barrier. It also exhibits the high structural stability during the reaction.