Kim, Inho Seo, Myung-gi Choi, Changhyeok Kim, Jin Soo Jung, Euiyoung Han, Geun-Ho Lee, Jae-Chul Han, Sang Soo Ahn, Jae-Pyoung Jung, Yousung Lee, Kwan-Young Yu, Taekyung 2024-01-19T21:31:06Z 2024-01-19T21:31:06Z 2021-09-05 2018-11-07 1944-8244 https://pubs.kist.re.kr/handle/201004/120691 The catalytic properties of materials are determined by their electronic structures, which are based on the arrangement of atoms. Using precise calculations, synthesis, analysis, and catalytic activity studies, we demonstrate that changing the lattice constant of a material can modify its electronic structure and therefore its catalytic activity. Pd/Au core/shell nanocubes with a thin Au shell thickness of 1 nm exhibit high H2O2 production rates due to their improved oxygen binding energy (Delta E-O) and hydrogen binding energy (Delta E-H), as well as their reduced activation barriers for key reactions. English American Chemical Society DENSITY-FUNCTIONAL THEORY BY-LAYER DEPOSITION ELECTRONIC-PROPERTIES LATTICE-STRAIN GOLD-COPPER PALLADIUM OXYGEN PD REDUCTION H2O2 Studies on Catalytic Activity of Hydrogen Peroxide Generation according to Au Shell Thickness of Pd/Au Nanocubes Article 10.1021/acsami.8b14166 1 ACS Applied Materials & Interfaces, v.10, no.44, pp.38109 - 38116 ACS Applied Materials & Interfaces 10 44 38109 38116 scie scopus 000449887600038 2-s2.0-85056127655 Nanoscience & Nanotechnology Materials Science, Multidisciplinary Science & Technology - Other Topics Materials Science Article DENSITY-FUNCTIONAL THEORY BY-LAYER DEPOSITION ELECTRONIC-PROPERTIES LATTICE-STRAIN GOLD-COPPER PALLADIUM OXYGEN PD REDUCTION H2O2 Pd/Au core/shell nanocubes thin Au layer lattice strain calculation H2O2 synthesis