Shin, Jungho Choi, Jung-Hae Cha, Pil-Ryung Kim, Seong Keun Kim, Inho Lee, Seung-Cheol Jeong, Doo Seok 2024-01-20T06:03:03Z 2024-01-20T06:03:03Z 2021-09-04 2015-10 2040-3364 https://pubs.kist.re.kr/handle/201004/124977 Pt nanoparticles (NPs) in a proton exchange membrane fuel cell as a catalyst for an oxygen reduction reaction (ORR) fairly overbind oxygen and/or hydroxyl to their surfaces, causing a large overpotential and thus low catalytic activity. Realizing Pt-based core-shell NPs (CSNPs) is perhaps a workaround for the weak binding of oxygen and/or hydroxyl without a shortage of sufficient oxygen molecule dissociation on the surface. Towards the end, we theoretically examined the catalytic activity of NPs using density functional theory; each NP consists of one of 12 different 3d-5d transition metal cores (groups 8-11) and a Pt shell. The calculation results evidently suggest the enhancement of catalytic activity of CSNPs in particular when 3d transition metal cores are in use. The revealed trends in activity change upon the core metal were discussed with respect to the thermodynamic and electronic structural aspects of the NPs in comparison with the general d-band model. The disparity between the CSNP and the corresponding bilayer catalyst, which is the so-called size effect, was remarkable; therefore, it perhaps opens up the possibility of size-determined catalytic activity. Finally, the overpotential for all CSNPs was evaluated in an attempt to choose promising combinations of CSNP materials. English ROYAL SOC CHEMISTRY 1ST PRINCIPLES PREFERENTIAL OXIDATION PTXNI1-X NANOPARTICLES METAL-SURFACES TRANSITION NI 1ST-PRINCIPLES HYDROGEN PT(111) STRAIN Catalytic activity for oxygen reduction reaction on platinum-based core-shell nanoparticles: all-electron density functional theory Article 10.1039/c5nr04706d 1 NANOSCALE, v.7, no.38, pp.15830 - 15839 NANOSCALE 7 38 15830 15839 scie scopus 000361834100035 Chemistry, Multidisciplinary Nanoscience & Nanotechnology Materials Science, Multidisciplinary Physics, Applied Chemistry Science & Technology - Other Topics Materials Science Physics Article 1ST PRINCIPLES PREFERENTIAL OXIDATION PTXNI1-X NANOPARTICLES METAL-SURFACES TRANSITION NI 1ST-PRINCIPLES HYDROGEN PT(111) STRAIN core-shell nanoparticles Pt catalysts