Yun, Kayoung Nam, Ho-Seok Kim, Seungchul 2024-01-19T17:34:14Z 2024-01-19T17:34:14Z 2021-09-05 2020-04-21 1463-9076 https://pubs.kist.re.kr/handle/201004/118717 The superior properties of bimetallic nanoparticles are strongly related to their morphology. A better understanding of the morphological details would be the first step to design bimetallic nanoparticles for target applications. In this study, we discussed three possible categories of the atomic mixing patterns of bimetallic nanoparticles using the concept of competition between bond energy and surface energy. The categorization was confirmed with the thermodynamically stable structures of AgPt, AuPt, CuPt, PdPt, AgPd, AuPd, and CuPd obtained using Monte Carlo simulations. This work also proposed the phase diagrams of AuPt, CuPt, and PdPt nanoparticles, which displayed the details of atomic arrangements depending on the changes in size and atomic composition. The population in low-coordination sites and temperature effects were also intensively studied. The comprehensive understanding of these factors would facilitate the rational design and wide applications of bimetallic nanoparticles. English ROYAL SOC CHEMISTRY CORE-SHELL PT-PD OXYGEN REDUCTION SEGREGATION CATALYSTS SHAPE NI Categorization of atomic mixing patterns in bimetallic nanoparticles by the energy competition Article 10.1039/c9cp06967d 1 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.22, no.15, pp.7787 - 7793 PHYSICAL CHEMISTRY CHEMICAL PHYSICS 22 15 7787 7793 scie scopus 000529178800009 2-s2.0-85083544050 Chemistry, Physical Physics, Atomic, Molecular & Chemical Chemistry Physics Article CORE-SHELL PT-PD OXYGEN REDUCTION SEGREGATION CATALYSTS SHAPE NI Nanoparticle shape thermal stability of nanoparticle bond energy model atomic mixing pattern